10-π-electron arenes à la carte: Structure. Sr, Ba; n = 6-8) complexes

Μέγεθος: px
Εμφάνιση ξεκινά από τη σελίδα:

Download "10-π-electron arenes à la carte: Structure. Sr, Ba; n = 6-8) complexes"

Transcript

1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 Supporting information 10-π-electron arenes à la carte: Structure and Bonding of the [E-(C n H n )-E] n-6 (E = Ca, Sr, Ba; n = 6-8) complexes Sukanta Mondal, 1 Jose Luis Cabellos, 1 Sudip Pan, 2 Edison Osorio, 3 Juan Jose Torres-Vega, 4 William Tiznado, 5 Albeiro Restrepo, 6 and Gabriel Merino. 1,* 1 Departamento de FísicaAplicada, Centro de Investigación y de EstudiosAvanzados, UnidadMérida.Km 6 Antigua Carretera a Progreso.Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., México. 2 Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology, Kharagpur, , India. 3 Departamento de CienciasBásicas, FundaciónUniversitaria Luis Amigó, SISCO, Transversal 51A #67B 90, Medellín, Colombia. 4 Facultad de CienciasFísicas, Universidad Nacional Mayor de San Marcos, P.O. Box: , Lima, Perú 5 Departamento de CienciasQuímicas, Facultad de Ciencias Exactas Universidad Andres Bello, República 275, Santiago, Chile. 6 Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No , Medellín, Colombia. gmerino@mda.cinvestav.mx 1

2 Table 1-SI. Structural parameters for the lowest-lying energy structures of the E 2 (C 6 H 6 ), E 2 (C 7 H 7 ) +, and E 2 (C 8 H 8 ) 2+ (E = Ca, Sr, Ba) combinations obtained at the PBE0-D3/def2- TZVP and PBE0-D3/def2-TZVPD level. The distances of the E atoms from the ring centers (r) and the C C bond lengths (r c-c ) (in Å) are given. PBE0-D3/def2-TZVP PBE0-D3/def2-TZVPD System r r c-c r r c-c Ca 2 C 6 H Sr 2 C 6 H Ba 2 C 6 H Ca 2 C 7 H Sr 2 C 7 H Ba 2 C 7 H Ca 2 C 8 H Sr 2 C 8 H Ba 2 C 8 H

3 Table 2-SI. The results of EDA at the PBE0/TZ2P level for [Ba-(C 7 H 7 )-Ba] + using different schemes. Energy values are in kcal/mol. [a] [C 7 H 7 ] + + [Ba Ba] [C 7 H 7 ] + + [Ba Ba] [C 7 H 7 ] 3 + [Ba Ba] 4+ (a' 1 ) 2 (a'' 2 ) 2 (e' 1 ) 0 (a' 1 ) 0 (a'' 2 ) 0 (e' 1 ) 4 (a' 1 ) 0 (a'' 2 ) 0 (e' 1 ) 0 E int E Pauli E elstat (85.0) E orb (15.0) a' (8.0) a' e' (16.0) e' (11.7) e' (6.3) a'' a'' (4.9) e'' (25.5) e'' (27.5) e'' [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 3

4 Table 3-SI. The results of EDA at the PBE0/TZ2P level for [Ba-(C 8 H 8 )-Ba] 2+ using different schemes. Energy values are in kcal/mol. [a] [C 8 H 8 ] 2+ + [Ba Ba] [C 8 H 8 ] 2+ + [Ba Ba] [C 8 H 8 ] 2 + [Ba Ba] 4+ (a 1g ) 2 (a 2u ) 2 (e 1u ) 0 (a 1g ) 0 (a 2u ) 0 (e 1u ) 4 (a 1g ) 0 (a 2u ) 0 (e 1u ) 0 E int E Pauli E elstat (82.9) E orb (17.1) a 1g (8.0) a 2g b 1g (2.2) b 2g (0.9) e 1g (23.2) e 2g (12.7) e 3g a 1u a 2u (4.7) b 1u b 2u e 1u (15.9) e 2u (24.9) e 3u (7.4) [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 4

5 Table 4-SI.The results of EDA at the PBE0/TZ2P level. All the energies are in kcal/mol. [a] [C 6 H 6 ] + [E E] [C 6 H 6 ] + [E E] [C 6 H 6 ] 4 + [E E] 4+ (a 1g ) 2 (a 2u ) 2 (e 1u ) 0 (a 1g ) 0 (a 2u ) 0 (e 1u ) 4 (a 1g ) 0 (a 2u ) 0 (e 1u ) 0 Ca Sr Ca Sr Ca Sr ΔE int ΔE Pauli ΔE elstat (57.5) (59.1) (52.7) (51.6) (69.4) (71.5) ΔE orb (42.2) (40.9) (47.3) (48.4) (30.6) (28.5) a 1g (1.2) -6.1 (1.2) -6.8 (1.1) -5.9 (1.0) a 2g b 1g b 2g e 1g (6.9) (7.9) (7.6) (8.1) e 2g (0.9) -3.6 (0.7) -1.5 (0.2) 0.2 (0.0) a 1u a 2u (0.8) -5.8 (1.1) -2.8 (0.4) -4.5 (0.8) b 1u (0.0) b 2u e 1u (42.3) (33.8) (1.1) e 2u (47.9) (55.4) (91.9) (89.4) [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 5

6 Table 5-SI.The results of EDA at the PBE0/TZ2P level. All the energies are in kcal/mol. [a] [C 7 H 7 ] + + [E E] [C 7 H 7 ] + + [E E] [C 7 H 7 ] 3 + [E E] 4+ (a' 1 ) 2 (a'' 2 ) 2 (e' 1 ) 0 (a' 1 ) 0 (a'' 2 ) 0 (e' 1 ) 4 (a' 1 ) 0 (a'' 2 ) 0 (e' 1 ) 0 Ca Sr Ca Sr Ca Sr ΔE int ΔE Pauli ΔE elstat (42.4) (42.0) (48.2) (45.9) (82.9) (84.9) ΔE orb (57.6) (58.0) (51.8) (54.1) (17.1) (15.1) a' (7.5) (8.0) a' e' (17.0) (17.0) e' (13.6) (13.2) e' (7.2) (7.2) a'' a'' (3.8) (4.3) e'' (20.1) (22.6) e'' (30.8) (27.9) e'' [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 6

7 7

8 Table 6-SI.The results of EDA at the PBE0/TZ2P level. All the energies are in kcal/mol unit. [a] [C 8 H 8 ] 2+ + [E E] [C 8 H 8 ] 2+ + [E E] [C 8 H 8 ] 2 + [E E] 4+ (a 1g ) 2 (a 2u ) 2 (e 1u ) 0 (a 1g ) 0 (a 2u ) 0 (e 1u ) 4 (a 1g ) 0 (a 2u ) 0 (e 1u ) 0 Ca Sr Ca Sr Ca Sr ΔE int ΔE Pauli ΔE elstat (32.0) (30.8) (44.6) (41.6) (78.7) (81.8) ΔE orb (68.0) (69.2) (55.4) (58.4) (21.3) (18.2) a 1g (8.0) (8.2) a 2g b 1g (2.2) -4.8 (2.3) b 2g (1.0) -2.0 (1.0) e 1g (18.2) (20.4) e 2g (14.2) (13.9) e 3g a 1u a 2u (5.0) (4.9) b 1u b 2u e 1u (16.7) (16.6) e 2u (26.8) (24.5) e 3u (7.9) (8.1) [a] The values in parentheses are the percentage contributions to the total attractive interactions, E elstat + E orb. The values in parentheses for the irreducible representations are the percentage contributions to the total orbital interaction, E orb. 8

9 Figure 1-SI. Relative energies of the twelve low-lying energy isomers of Ba 2 (C 6 H 6 ) including the ZPE correction, with respect to the lowest energy minimum (in kcal mol -1 ) at PBE0-D3/def2-TZVP (given in parenthesis) and PBE0-D3/def2-TZVPD levels (given in third bracket). 9

10 Figure 2-SI. PBE0-D3/def2-TZVP lowest energy structures of the Ca 2 (C 6 H 6 ) cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 10

11 Figure 3-SI. PBE0-D3/def2-TZVP lowest energy structures of the Sr 2 (C 7 H 7 ) + cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 11

12 Figure 4-SI. PBE0-D3/def2-TZVP lowest energy structures of the Ca 2 (C 7 H 7 ) + cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 12

13 Figure 5-SI. PBE0-D3/def2-TZVP lowest energy structures of the Sr 2 (C 8 H 8 ) 2+ cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 13

14 Figure 6-SI. PBE0-D3/def2-TZVP lowest energy structures of the Ca 2 (C 8 H 8 ) 2+ cluster. Relative energies, including the ZPE correction, in kcal/mol with respect to the lowest energy minimum are given in parenthesis. 14

15 Figure 7-SI. The induced magnetic field of the [Ba-(C 6 H 6 )-Ba] complex. Blue and red areas denote diatropic and paratropic regions, respectively. The induced magnetic field is given in ppm, which is equivalent to μt. 15

16 Figure 8-SI. The induced magnetic field of the [Ba-(C 8 H 8 )-Ba] 2+ complex. Blue and red areas denote diatropic and paratropic regions, respectively. The induced magnetic field is given in ppm, which is equivalent to μt. 16

17 Cartesian Coordinates of all the optimized structures computed at PBE0-D3/def2-TZVP level. Ba 2 C 6 H 6 D 6h (0.00) Ba C C C C C C H H H H H H Ba Ba 2 C 6 H 6 C 2v (0.6) Ba C C C C C C H H H H H H Ba Ba 2 C 6 H 6 D 6h (3.8) C C C C C C H H

18 H H H H Ba Ba Ba 2 C 6 H 6 C 2v (8.5) Ba Ba C C C C C C H H H H H H Ba 2 C 6 H 6 C 1 (12.3) Ba C C C C C C H H H H H H Ba Ba 2 C 6 H 6 C S (15.3) C C C C

19 C C H H H H H H Ba Ba Ba 2 C 6 H 6 C 1 (19.7) C C C C C C H H H H H H Ba Ba Ba 2 C 6 H 6 C 1 (23.9) Ba C C C C C C H H H H H H Ba

20 Ba 2 C 6 H 6 C S (28.5) Ba C C C C C C H H H H H H Ba Ba 2 C 6 H 6 C S (29.8) C C C C C C H H H H H H Ba Ba Ba 2 C 6 H 6 D 6h (32.4) C C C C C C H H H H H

21 H Ba Ba Ba 2 C 6 H 6 C 1 (54.3) Ba Ba C C C C C C H H H H H H Ba 2 C 7 H + 7 D 7h (0.0) Ba C C C C C C C H H H H H H H Ba Ba 2 C 7 H + 7 C 1 (46.9) Ba C C C C

22 C C C H H H H H H H Ba Ba 2 C 7 H + 7 C 2v (68.3) Ba Ba C C C C C C C H H H H H H H Ba 2 C 7 H + 7 C 1 (73.3) Ba C C C C C C C H H H H H

23 H H Ba Ba 2 C 7 H + 7 C S (74.8) Ba C C C C C C C H H H H H H H Ba Ba 2 C 7 H + 7 C S (75.6) C C C C C C C H H H H H H H Ba Ba Ba 2 C 7 H + 7 C 1 (78.7) C C C

24 C C C C H H H H H H H Ba Ba Ba 2 C 7 H + 7 C 1 (89.9) C C C C C C C H H H H H H H Ba Ba Ba 2 C 7 H + 7 C S (90.4) C C C C C C C H H H H

25 H H H Ba Ba Ba 2 C 7 H + 7 D 7h (91.2) Ba Ba C C C C C C C H H H H H H H Ba 2 C 7 H + 7 C 1 (101.5) C C C C C C C H H H H H H H Ba Ba Ba 2 C 7 H 7 + C S (108.9) Ba

26 Ba C C C C C C C H H H H H H H Ba 2 C 8 H 2+ 8 D 8h (0.00) Ba Ba C C C C C C C H H H H H H H C H Ba 2 C 8 H 2+ 8 C 2v (66.0) Ba C C C C C C

27 C H H H H H H H C H Ba Ba 2 C 8 H 2+ 8 C S (77.1) Ba C C C C C C C H H H H H H H C H Ba Ba 2 C 8 H 2+ 8 C 1 (79.3) Ba Ba C C C C C C C H H

28 H H H H H C H Ba 2 C 8 H 2+ 8 C S (86.9) C C C C C C C H H H H H H H C H Ba Ba Ba 2 C 8 H 2+ 8 C 2 (93.6) Ba C C C C C C C H H H H H H H

29 C H Ba Ba 2 C 8 H 2+ 8 C 1 (96.3) Ba C C C C C C C H H H H H H H C H Ba Ba 2 C 8 H 2+ 8 C 2v (98.5) Ba C C C C C C C H H H H H H H C H Ba

30 Ba 2 C 8 H 2+ 8 C 1 (135.3) Ba Ba C C C C C C C H H H H H H H C H Ba 2 C 8 H 2+ 8 C S (141.1) C C C C C C C H H H H H H H C H Ba Ba Ba 2 C 8 H 2+ 8 C 2v (142.9) Ba C C

31 C C C C C H H H H H H H C H Ba Ba 2 C 8 H 2+ 8 C 2h (144.7) Ba Ba C C C C C C C H H H H H H H C H Ca 2 C 6 H 6 D 6h (0.0) Ca Ca C C C C C

32 C H H H H H H Ca 2 C 6 H 6 D 2h (1.6) C C C C C C H H H H H H Ca Ca Ca 2 C 6 H 6 C s (3.5) C C C C C C H H H H H H Ca Ca Ca 2 C 6 H 6 C s (5.0) Ca Ca C

33 C C C C C H H H H H H Ca 2 C 6 H 6 C 2v (5.8) Ca C C C C C C H H H H H H Ca Ca 2 C 6 H 6 C 1 (6.8) Ca Ca C C C C C C H H H H H H

34 Ca 2 C 6 H 6 C 2v (7.9) C C C C C C H H H H H H Ca Ca Ca 2 C 6 H 6 C s (8.3) C C C C C C H H H H H H Ca Ca Ca 2 C 6 H 6 C 2v (9.2) C C C C C C H H H H H

35 H Ca Ca Ca 2 C 6 H 6 C 1 (9.8) Ca Ca C C C C C C H H H H H H Ca 2 C 6 H 6 C s (10.4) Ca C C C C C C H H H H H H Ca Ca 2 C 6 H 6 C 1 (10.7) C C C C C C H

36 H H H H H Ca Ca Sr 2 C 6 H 6 D 6h (0.0) C C C C C C H H H H H H Sr Sr Sr 2 C 6 H 6 C 2h (4.8) Sr C C C C C C H H H H H H Sr Sr 2 C 6 H 6 C s (5.1) Sr C C

37 C C C C H H H H H H Sr Sr 2 C 6 H 6 C 2v (5.2) Sr C C C C C C H H H H H H Sr Sr 2 C 6 H 6 C s (6.8) Sr Sr C C C C C C H H H H H H

38 Sr 2 C 6 H 6 C 1 (8.1) C C C C C C H H H H H H Sr Sr Sr 2 C 6 H 6 C 1 (8.3) C C C C C C H H H H H H Sr Sr Sr 2 C 6 H 6 C 2v (9.0) Sr Sr C C C C C C H H H

39 H H H Sr 2 C 6 H 6 C 2v (9.9) C C C C C C H H H H H H Sr Sr Sr 2 C 6 H 6 C 1 (10.0) Sr C C C C C C H H H H H H Sr Sr 2 C 6 H 6 C 1 (12.7) Sr C C C C C C

40 H H H H H H Sr Sr 2 C 6 H 6 C 2v (13.7) C C C C C C H H H H H H Sr Sr Ca 2 C 7 H + 7 D 7h (0.0) Ca Ca C C C C C C C H H H H H H H Ca 2 C 7 H 7 + C 1 (40.5) C

41 C C C C C C H H H H H H H Ca Ca Ca 2 C 7 H + 7 C 2 (64.9) C C C C C C C H H H H H H H Ca Ca Ca 2 C 7 H + 7 C 1 (65.9) C C C C C C C H H

42 H H H H H Ca Ca Ca 2 C 7 H + 7 C 1 (67.4) Ca Ca C C C C C C C H H H H H H H Ca 2 C 7 H + 7 C 1 (68.6) Ca C C C C C C C H H H H H H H Ca

Butadiene as a Ligand in Open Sandwich Compounds

Butadiene as a Ligand in Open Sandwich Compounds Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Butadiene as a Ligand in Open Sandwich Compounds Qunchao Fan, a Jia Fu, a Huidong

Διαβάστε περισσότερα

Supporting Information. Crown Ether Complexes of Actinyls: A Computational Assessment of

Supporting Information. Crown Ether Complexes of Actinyls: A Computational Assessment of Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information Crown Ether Complexes of Actinyls: A Computational Assessment

Διαβάστε περισσότερα

LP N to BD* C-C = BD C-C to BD* O-H = LP* C to LP* B =5.

LP N to BD* C-C = BD C-C to BD* O-H = LP* C to LP* B =5. Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 MS No.: CP-ART-03-2016-002134.R1 Optical Response and Gas Sequestration Properties

Διαβάστε περισσότερα

Electronic Supplementary Information (ESI)

Electronic Supplementary Information (ESI) Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Electronic Supplementary Information (ESI) CPh 3 as a functional group in P-heterocyclic

Διαβάστε περισσότερα

Table of Contents 1 Supplementary Data MCD

Table of Contents 1 Supplementary Data MCD Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information for Magnetic circular dichroism and density functional theory

Διαβάστε περισσότερα

Zebra reaction or the recipe for heterodimeric zinc complexes synthesis

Zebra reaction or the recipe for heterodimeric zinc complexes synthesis Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 05 Supporting Information Zebra reaction or the recipe for heterodimeric zinc complexes synthesis

Διαβάστε περισσότερα

Enhancing σ/π-type Copper(I) thiophene Interactions by Metal Doping (Metal = Li, Na, K, Ca, Sc)

Enhancing σ/π-type Copper(I) thiophene Interactions by Metal Doping (Metal = Li, Na, K, Ca, Sc) Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 Electronic Supplementary Material (ESI) for Dalton Transactions This journal is The

Διαβάστε περισσότερα

Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates

Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates Zhong-Ling Lang, Guo-Chun Yang, Na-Na Ma, Shi-Zheng Wen,

Διαβάστε περισσότερα

Carbohydrates in the gas phase: conformational preference of D-ribose and 2-deoxy-D-ribose

Carbohydrates in the gas phase: conformational preference of D-ribose and 2-deoxy-D-ribose New J. Chem ELECTRONIC SUPPLEMENTARY INFORMATION Carbohydrates in the gas phase: conformational preference of D-ribose and 2-deoxy-D-ribose Luis Miguel Azofra,*, María Mar Quesada-Moreno, Ibon Alkorta,

Διαβάστε περισσότερα

Supplementary Information for

Supplementary Information for Supplentary Information for Aggregation induced blue-shifted ission molecular picture from QM/MM study Qunyan Wu, a Tian Zhang, a Qian Peng,* b Dong Wang, a and Zhigang Shuai* a a Key Loratory of Organic

Διαβάστε περισσότερα

Supporting Information To. Microhydration of caesium compounds: Journal of Molecular Modeling

Supporting Information To. Microhydration of caesium compounds: Journal of Molecular Modeling Supporting Information To Microhydration of caesium compounds: Cs, CsOH, CsI and Cs 2 I 2 complexes with one to three H 2 O molecules of nuclear safety interest Journal of Molecular Modeling Mária Sudolská

Διαβάστε περισσότερα

Hydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles

Hydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Hydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles Sandeep Kumar,

Διαβάστε περισσότερα

An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH 3 NH 2, (CH 3 ) 2 NH, and (CH 3 ) 3 N

An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH 3 NH 2, (CH 3 ) 2 NH, and (CH 3 ) 3 N Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 An experimental and theoretical study of the gas phase kinetics of atomic chlorine

Διαβάστε περισσότερα

stability and aromaticity in the benzonitrile H 2 O complex with Na+ or Cl

stability and aromaticity in the benzonitrile H 2 O complex with Na+ or Cl Electronic Supplementary Data A theoretical investigation on the cooperativity effect, reduced density gradient, stability and aromaticity in the benzonitrile H 2 O complex with Na+ or Cl Jiang-Bo Xie

Διαβάστε περισσότερα

Engineering Tunable Single and Dual Optical. Emission from Ru(II)-Polypyridyl Complexes. Through Excited State Design

Engineering Tunable Single and Dual Optical. Emission from Ru(II)-Polypyridyl Complexes. Through Excited State Design Engineering Tunable Single and Dual Optical Emission from Ru(II)-Polypyridyl Complexes Through Excited State Design Supplementary Information Julia Romanova 1, Yousif Sadik 1, M. R. Ranga Prabhath 1,,

Διαβάστε περισσότερα

Supporting Information for: electron ligands: Complex formation, oxidation and

Supporting Information for: electron ligands: Complex formation, oxidation and Supporting Information for: The diverse reactions of PhI(OTf) 2 with common 2- electron ligands: Complex formation, oxidation and oxidative coupling Thomas P. Pell, Shannon A. Couchman, Sara Ibrahim, David

Διαβάστε περισσότερα

Nitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate Schiff base Ligand

Nitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate Schiff base Ligand Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Nitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate

Διαβάστε περισσότερα

Supporting Information

Supporting Information Supporting Information rigin of the Regio- and Stereoselectivity of Allylic Substitution of rganocopper Reagents Naohiko Yoshikai, Song-Lin Zhang, and Eiichi Nakamura* Department of Chemistry, The University

Διαβάστε περισσότερα

Supporting Information. A Combined Crossed Molecular Beams and ab Initio Investigation on the Formation of Vinylsulfidoboron (C 2 H

Supporting Information. A Combined Crossed Molecular Beams and ab Initio Investigation on the Formation of Vinylsulfidoboron (C 2 H Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Supporting Information for A Combined Crossed Molecular Beams and ab Initio Investigation

Διαβάστε περισσότερα

Uncovering the impact of capsule shaped amine-type ligands on. Am(III)/Eu(III) separation

Uncovering the impact of capsule shaped amine-type ligands on. Am(III)/Eu(III) separation Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Uncovering the impact of capsule shaped amine-type ligands on Am(III)/Eu(III) separation

Διαβάστε περισσότερα

Heavier chalcogenone complexes of bismuth(iii)trihalides: Potential catalysts for acylative cleavage of cyclic ethers. Supporting Information

Heavier chalcogenone complexes of bismuth(iii)trihalides: Potential catalysts for acylative cleavage of cyclic ethers. Supporting Information Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2015 Heavier chalcogenone complexes of bismuth(iii)trihalides: Potential catalysts for acylative

Διαβάστε περισσότερα

ELECTRONIC SUPPORTING INFORMATION

ELECTRONIC SUPPORTING INFORMATION ELECTRONIC SUPPORTING INFORMATION Spectroscopic signatures of the carbon buckyonions C 60 @C 180 and C 60 @C 240 : a dispersion-corrected DFT study. Girolamo Casella, a Alessandro Bagno a and Giacomo Saielli*

Διαβάστε περισσότερα

Heterobimetallic Pd-Sn Catalysis: Michael Addition. Reaction with C-, N-, O-, S- Nucleophiles and In-situ. Diagnostics

Heterobimetallic Pd-Sn Catalysis: Michael Addition. Reaction with C-, N-, O-, S- Nucleophiles and In-situ. Diagnostics Supporting Information (SI) Heterobimetallic Pd-Sn Catalysis: Michael Addition Reaction with C-, N-, -, S- Nucleophiles and In-situ Diagnostics Debjit Das, a Sanjay Pratihar a,b and Sujit Roy c * a rganometallics

Διαβάστε περισσότερα

Electronic Supplementary Information

Electronic Supplementary Information Electronic Supplementary Information The preferred all-gauche conformations in 3-fluoro-1,2-propanediol Laize A. F. Andrade, a Josué M. Silla, a Claudimar J. Duarte, b Roberto Rittner, b Matheus P. Freitas*,a

Διαβάστε περισσότερα

Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical

Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2016 KPb 2 (PO 3 ) 5 : A Novel Nonlinear Optical Lead Polyphosphate with Short

Διαβάστε περισσότερα

Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues

Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based

Διαβάστε περισσότερα

Electronic Supplementary Information (ESI)

Electronic Supplementary Information (ESI) Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Electronic Supplementary Information (ESI) Cyclopentadienyl iron dicarbonyl (CpFe(CO) 2 ) derivatives

Διαβάστε περισσότερα

Dipole-Guided Electron Capture Causes Abnormal Dissociations of Phosphorylated Pentapeptides

Dipole-Guided Electron Capture Causes Abnormal Dissociations of Phosphorylated Pentapeptides Supplementary Material for Dipole-Guided Electron Capture Causes Abnormal Dissociations of Phosphorylated Pentapeptides Christopher L. Moss, a Thomas W. Chung, a Jean A. Wyer, b Steen Brøndsted Nielsen,

Διαβάστε περισσότερα

Supplementary Information

Supplementary Information 9.4 6.60. 8.6 8.8 9.29 20.04 29.6 0.07 6. 40.92 4.64 06.0 6.29 6.0-0.00 Supplementary Information Conformational Analysis, Experimental and GIA-DFT C NMR Chemical Shift Calculation on 2 -Hydroxy-,4,-trimethoxy-chalcone

Διαβάστε περισσότερα

Novel electroluminescent donor-acceptors based on dibenzo[a,c]phenazine as

Novel electroluminescent donor-acceptors based on dibenzo[a,c]phenazine as Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016 Novel electroluminescent donor-acceptors

Διαβάστε περισσότερα

Supporting Information

Supporting Information Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2018 Supporting Information Crotonols A and B, Two Rare Tigliane Diterpenoid

Διαβάστε περισσότερα

Electronic Supplementary Information:

Electronic Supplementary Information: Electronic Supplementary Information: 2 6 5 7 2 N S 3 9 6 7 5 2 S N 3 9 Scheme S. Atom numbering for thione and thiol tautomers of thioacetamide 3 0.6 0. absorbance 0.2 0.0 0.5 0.0 0.05 0.00 N 2 Ar km/mol

Διαβάστε περισσότερα

Supplementary materials

Supplementary materials Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Supplementary materials Synthesis, Photophysical Properties and Application in Organic Light

Διαβάστε περισσότερα

Supplementary Materials for. Kinetic and Computational Studies on Pd(I) Dimer- Mediated Halogen Exchange of Aryl Iodides

Supplementary Materials for. Kinetic and Computational Studies on Pd(I) Dimer- Mediated Halogen Exchange of Aryl Iodides Supplementary Materials for Kinetic and Computational Studies on Pd(I) Dimer- Mediated Halogen Exchange of Aryl Iodides Indrek Kalvet, a Karl J. Bonney, a and Franziska Schoenebeck a * a Institute of Organic

Διαβάστε περισσότερα

Synthesis of New Heteroscorpionate Iridium(I) and Iridium(III) Complexes

Synthesis of New Heteroscorpionate Iridium(I) and Iridium(III) Complexes Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 ELECTRONIC SUPPORTING INFORMATION For Synthesis of New Heteroscorpionate Iridium(I)

Διαβάστε περισσότερα

SUPPLEMENTARY INFORMATION

SUPPLEMENTARY INFORMATION Capture of Elusive Hydroxymethylene and its Fast Disappearance through Tunnelling Peter R. Schreiner a, Hans Peter Reisenauer a, Frank Pickard b, Andrew C. Simmonett b, Wesley D. Allen b, Edit Mátyus c

Διαβάστε περισσότερα

Supporting Information

Supporting Information Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supporting Information Fluorine Substituent Effect on the Stereochemistry of Catalyzed

Διαβάστε περισσότερα

Supporting Information: Design principles for α-tocopherol analogues

Supporting Information: Design principles for α-tocopherol analogues Supplementary Material for Organic & Biomolecular Chemistry This journal is The Royal Society of Chemistry 2005 Supporting Information: Design principles for α-tocopherol analogues David Shanks,* a Håkan

Διαβάστε περισσότερα

Supporting Information

Supporting Information Supporting Information Wiley-VCH 27 69451 Weinheim, Germany Supplementary Figure 1. Synthetic results as detected by XRD (Cu-Kα). Simulation pattern of MCM-68 Relative Intensity / a.u. YNU-2P Conventional

Διαβάστε περισσότερα

Supplementary Information Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes

Supplementary Information Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes Supplementary Information Chemical Partition of the Radiative Decay Rate of Luminescence of Europium Complexes Nathalia B. D. Lima [a], José Diogo L. Dutra [a,b], Simone M. C. Gonçalves [a], Ricardo O.

Διαβάστε περισσότερα

Electronic supplementary information for

Electronic supplementary information for Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2017 Electronic supplementary information for Highly responsive ethylenediamine

Διαβάστε περισσότερα

Supporting Information

Supporting Information Supporting Information Mitochondria-Targeting Polydopamine Nanocomposites as Chemophotothermal Therapeutics for Cancer Zhuo Wang *,, Yuzhi Chen, Hui Zhang, Yawen Li, Yufan Ma, Jia Huang, Xiaolei Liu, Fang

Διαβάστε περισσότερα

Supporting Information

Supporting Information Supporting Information Aluminum Complexes of N 2 O 2 3 Formazanate Ligands Supported by Phosphine Oxide Donors Ryan R. Maar, Amir Rabiee Kenaree, Ruizhong Zhang, Yichen Tao, Benjamin D. Katzman, Viktor

Διαβάστε περισσότερα

Table S1. Summary of data collections and structure refinements for crystals 1Rb-1h, 1Rb-2h, and 1Rb-4h.

Table S1. Summary of data collections and structure refinements for crystals 1Rb-1h, 1Rb-2h, and 1Rb-4h. Supporting Information [NH 3 CH 3 ] [In SbS 9 SH]: A novel methylamine-directed indium thioantimonate with Rb + ion-exchange property Kai-Yao Wang a,b, Mei-Ling Feng a, Jian-Rong Li a and Xiao-Ying Huang

Διαβάστε περισσότερα

Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006

Supporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006 Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2006 Twisting of Conjugated Oligomers and Polymers: Case Study of Oligo- and Polythiophene Sanjio S. Zade and Michael

Διαβάστε περισσότερα

Supporting Information. Generation Response. Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi , China. China , USA

Supporting Information. Generation Response. Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi , China. China , USA Supporting Information Pb 3 B 6 O 11 F 2 : A First Noncentrocentric Lead Fluoroborate with Large Second Harmonic Generation Response Hongyi Li, a Hongping Wu, a * Xin Su, a Hongwei Yu, a,b Shilie Pan,

Διαβάστε περισσότερα

January 22, University of Minnesota, Minneapolis, Minnesota , USA

January 22, University of Minnesota, Minneapolis, Minnesota , USA Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 S-1 ELECTRONIC SUPPLEMENTARY INFORMATION January 22, 2017 Reaction of SO 2 with

Διαβάστε περισσότερα

Photo-Induced Self-Assembly of Pt(II)-Linked Rings and Cages via the Photolabilization of a Pt(II) Pyridine Bond

Photo-Induced Self-Assembly of Pt(II)-Linked Rings and Cages via the Photolabilization of a Pt(II) Pyridine Bond Photo-Induced Self-Assembly of Pt(II)-Linked Rings and Cages via the Photolabilization of a Pt(II) Pyridine Bond Ken-ichi Yamashita, Kei-ichi Sato, Masaki Kawano and Makoto Fujita* Contents; Figure S1.

Διαβάστε περισσότερα

Supporting Information

Supporting Information SUPPORTING INFORMATION FOR: Trialkylstibine complexes of boron, aluminium, gallium and indium trihalides: synthesis, properties and bonding Victoria K. Greenacre, William Levason and Gillian Reid Chemistry,

Διαβάστε περισσότερα

Supporting information. An unusual bifunctional Tb-MOF for highly sensing of Ba 2+ ions and remarkable selectivities of CO 2 /N 2 and CO 2 /CH 4

Supporting information. An unusual bifunctional Tb-MOF for highly sensing of Ba 2+ ions and remarkable selectivities of CO 2 /N 2 and CO 2 /CH 4 Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A. This journal is The Royal Society of Chemistry 2015 Supporting information An unusual bifunctional Tb-MOF for highly sensing

Διαβάστε περισσότερα

difluoroboranyls derived from amides carrying donor group Supporting Information

difluoroboranyls derived from amides carrying donor group Supporting Information The influence of the π-conjugated spacer on photophysical properties of difluoroboranyls derived from amides carrying donor group Supporting Information Anna Maria Grabarz a Adèle D. Laurent b, Beata Jędrzejewska

Διαβάστε περισσότερα

Supporting Information

Supporting Information Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Supporting Information Abnormal N-Heterocyclic Carbene Based Nickel Complex for Catalytic

Διαβάστε περισσότερα

Experimental and Theoretical Investigations of Structural Trends for Selenium(IV)

Experimental and Theoretical Investigations of Structural Trends for Selenium(IV) Experimental and Theoretical Investigations of Structural Trends for Selenium(IV) Imides and Oxides: X-ray Structure of Se 3 (NAd) 2 Tiina Maaninen, Heikki M. Tuononen, Gabriele Schatte, Reijo Suontamo,

Διαβάστε περισσότερα

Electronic Supplementary Information

Electronic Supplementary Information Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Electronic Supplementary Information to the paper Theoretical Insights into the Separation

Διαβάστε περισσότερα

Electronic Supplementary Information

Electronic Supplementary Information Electronic Supplementary Material (ESI) for Polymer hemistry This journal is The Royal Society of hemistry 2011 Phosphoric and Phosphoramidic Acids as Bifunctional atalysts for the Ring-pening Polymerization

Διαβάστε περισσότερα

Electronic Supplementary Information

Electronic Supplementary Information Electronic Supplementary Information What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Co(II) Single-ion Magnets? Shefali Vaidya, Subrata Tewary, Saurabh Kumar Singh, Stuart K

Διαβάστε περισσότερα

Supporting Information

Supporting Information Supporting Information Molecular Cage Impregnated Palladium Nanoparticles: Efficient, Additive-Free Heterogeneous Catalysts for Cyanation of Aryl Halides. Bijnaneswar Mondal, Koushik Acharyya, Prodip Howlader

Διαβάστε περισσότερα

Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships. or W, and D = P or V)

Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships. or W, and D = P or V) Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A 3 B 3 CD 2 O 14 Family (A = Sr, Ba or Pb; B = Mg or Zn; C = Te or W, and D = P or V) Hongwei Yu, Joshua Young,

Διαβάστε περισσότερα

A facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes

A facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 A facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes

Διαβάστε περισσότερα

College of Life Science, Dalian Nationalities University, Dalian , PR China.

College of Life Science, Dalian Nationalities University, Dalian , PR China. Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018 Postsynthetic modification

Διαβάστε περισσότερα

Supporting Information. Palladium Complexes with Bulky Diphosphine. Synthesis of (Bio-) Adipic Acid from Pentenoic. Acid Mixtures.

Supporting Information. Palladium Complexes with Bulky Diphosphine. Synthesis of (Bio-) Adipic Acid from Pentenoic. Acid Mixtures. Supporting Information Palladium Complexes with Bulky Diphosphine Ligands as Highly Selective Catalysts for the Synthesis of (Bio-) Adipic Acid from Pentenoic Acid Mixtures. Choon Heng Low, James D. Nobbs,*

Διαβάστε περισσότερα

Multifunctinality and Crystal Dynamics of Highly Stable Porous Metal-Organic Framework [Zn 4 O(NTB) 2 ]

Multifunctinality and Crystal Dynamics of Highly Stable Porous Metal-Organic Framework [Zn 4 O(NTB) 2 ] Supporting Information Multifunctinality and Crystal Dynamics of Highly Stable Porous Metal-Organic Framework [Zn 4 O(NTB) 2 ] Eun Young Lee, Seung Yeon Jang, and Myunghyun Paik Suh* School of Chemistry,

Διαβάστε περισσότερα

of the methanol-dimethylamine complex

of the methanol-dimethylamine complex Electronic Supplementary Information for: Fundamental and overtone virational spectroscopy, enthalpy of hydrogen ond formation and equilirium constant determination of the methanol-dimethylamine complex

Διαβάστε περισσότερα

Supplementary Information

Supplementary Information Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 Supplementary Information A contribution to the rational design of Ru(CO) 3 Cl 2 L complexes

Διαβάστε περισσότερα

Manuscript submitted to the Journal of the American Society for Mass Spectrometry, September 2011.

Manuscript submitted to the Journal of the American Society for Mass Spectrometry, September 2011. The Early Life of a Peptide Cation-Radical. Ground and Excited-State Trajectories of Electron-Based Peptide Dissociations During the First 330 Femtoseconds Christopher L. Moss, Wenkel Liang, Xiaosong Li,*

Διαβάστε περισσότερα

Fused Bis-Benzothiadiazoles as Electron Acceptors

Fused Bis-Benzothiadiazoles as Electron Acceptors Fused Bis-Benzothiadiazoles as Electron Acceptors Debin Xia, a,b Xiao-Ye Wang, b Xin Guo, c Martin Baumgarten,*,b Mengmeng Li, b and Klaus Müllen*,b a MIIT Key Laboratory of ritical Materials Technology

Διαβάστε περισσότερα

IV. ANHANG 179. Anhang 178

IV. ANHANG 179. Anhang 178 Anhang 178 IV. ANHANG 179 1. Röntgenstrukturanalysen (Tabellen) 179 1.1. Diastereomer A (Diplomarbeit) 179 1.2. Diastereomer B (Diplomarbeit) 186 1.3. Aldoladdukt 5A 193 1.4. Aldoladdukt 13A 200 1.5. Aldoladdukt

Διαβάστε περισσότερα

The Role of Imidoselenium(II) Chlorides in the Formation of Cyclic Selenium

The Role of Imidoselenium(II) Chlorides in the Formation of Cyclic Selenium Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 The Role of Imidoselenium(II) Chlorides in the Formation of Cyclic Selenium Imides via

Διαβάστε περισσότερα

Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms Supporting Information

Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms Supporting Information Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms Supporting Information a David Furman *, a Ronnie Kosloff, a Faina Dubnikova, b Sergey V. Zybin,

Διαβάστε περισσότερα

Electronic Supplementary Information

Electronic Supplementary Information Electronic Supplementary Information Cucurbit[7]uril host-guest complexes of the histamine H 2 -receptor antagonist ranitidine Ruibing Wang and Donal H. Macartney* Department of Chemistry, Queen s University,

Διαβάστε περισσότερα

Quantum dot sensitized solar cells with efficiency over 12% based on tetraethyl orthosilicate additive in polysulfide electrolyte

Quantum dot sensitized solar cells with efficiency over 12% based on tetraethyl orthosilicate additive in polysulfide electrolyte Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A. This journal is The Royal Society of Chemistry 2017 Supplementary Information (SI) Quantum dot sensitized solar cells with

Διαβάστε περισσότερα

Electronic Supplementary Information

Electronic Supplementary Information Electronic Supplementary Information Peter BOTSCHWINA* and Rainer OSWALD Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, 37077 Göttingen, Germany Otto DOPFER Institut für Optik

Διαβάστε περισσότερα

Supporting Information. Introduction of a α,β-unsaturated carbonyl conjugated pyrene-lactose hybrid

Supporting Information. Introduction of a α,β-unsaturated carbonyl conjugated pyrene-lactose hybrid Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 16 Supporting Information Introduction of a α,β-unsaturated carbonyl conjugated pyrene-lactose hybrid

Διαβάστε περισσότερα

Mean bond enthalpy Standard enthalpy of formation Bond N H N N N N H O O O

Mean bond enthalpy Standard enthalpy of formation Bond N H N N N N H O O O Q1. (a) Explain the meaning of the terms mean bond enthalpy and standard enthalpy of formation. Mean bond enthalpy... Standard enthalpy of formation... (5) (b) Some mean bond enthalpies are given below.

Διαβάστε περισσότερα

Supporting Information. Partial thioamide scan on the lipopeptaibiotic trichogin GA IV. Effects on

Supporting Information. Partial thioamide scan on the lipopeptaibiotic trichogin GA IV. Effects on Supporting Information for Partial thioamide scan on the lipopeptaibiotic trichogin GA IV. Effects on folding and bioactivity Marta De Zotti 1, Barbara Biondi 1, Cristina Peggion 1, Matteo De Poli 1, Haleh

Διαβάστε περισσότερα

Synthesis, Crystal Structure and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5- yl)benzenes

Synthesis, Crystal Structure and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5- yl)benzenes Supplementary information Synthesis, Crystal Structure and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5- yl)benzenes Marcos A. P. Martins 1 *, Alexandre R. Meyer 1, Paulo R. S. Salbego

Διαβάστε περισσότερα

Electronic structure and spectroscopy of HBr and HBr +

Electronic structure and spectroscopy of HBr and HBr + Electronic structure and spectroscopy of HBr and HBr + Gabriel J. Vázquez 1 H. P. Liebermann 2 H. Lefebvre Brion 3 1 Universidad Nacional Autónoma de México Cuernavaca México 2 Universität Wuppertal Wuppertal

Διαβάστε περισσότερα

chlorostibine Iou-Sheng Ke and François P. Gabbai Department of Chemistry, Texas A&M University, College Station, TX

chlorostibine Iou-Sheng Ke and François P. Gabbai Department of Chemistry, Texas A&M University, College Station, TX σ-donor/acceptor confused ligands: The case of a chlorostibine Iou-Sheng Ke and François P. Gabbai Department of Chemistry, Texas A&M University, College Station, TX 77843-3255. *To whom correspondence

Διαβάστε περισσότερα

Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State

Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State Supporting Information Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State Mónia A. R. Martins, 1,2 Pedro J. Carvalho, 1 André M. Palma, 1

Διαβάστε περισσότερα

Enantioselective Synthesis of the Anti-inflammatory Agent ( )-Acanthoic Acid

Enantioselective Synthesis of the Anti-inflammatory Agent ( )-Acanthoic Acid Enantioselective Synthesis of the Anti-inflammatory Agent ( )-Acanthoic Acid Taotao Ling, a Chinmay Chowdhury, a Bryan A. Kramer, a Binh G. Vong, a Michael A. Palladino b and Emmanuel A. Theodorakis a

Διαβάστε περισσότερα

Table S1 Selected bond lengths [Å] and angles [ ] for complexes 1 8. Complex 1. Complex 2. Complex 3. Complex 4. Complex 5.

Table S1 Selected bond lengths [Å] and angles [ ] for complexes 1 8. Complex 1. Complex 2. Complex 3. Complex 4. Complex 5. Table S1 Selected bond lengths [Å] and angles [ ] for complexes 1 8. Complex 1 Zn(1) O(1) 1.969(2) Zn(1) O(5) 1.989(3) Zn(1) O(6) 1.930(3) Zn(1) O(4) a 1.954(4) Zn(1) O(3) a 2.519(25) O(6) Zn(1) O(4) a

Διαβάστε περισσότερα

Supplementary!Information!

Supplementary!Information! Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2015! Synthesis)and)characterisation)of)an)open1cage) fullerene)encapsulating)hydrogen)fluoride! Supplementary!Information!

Διαβάστε περισσότερα

Supplementary Information. Living Ring-Opening Polymerization of Lactones by N-Heterocyclic Olefin/Al(C 6 F 5 ) 3

Supplementary Information. Living Ring-Opening Polymerization of Lactones by N-Heterocyclic Olefin/Al(C 6 F 5 ) 3 Supplementary Information Living Ring-Opening Polymerization of Lactones by N-Heterocyclic Olefin/Al(C 6 F 5 ) 3 Lewis Pairs: Structures of Intermediates, Kinetics, and Mechanism Qianyi Wang, Wuchao Zhao,

Διαβάστε περισσότερα

Extremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge

Extremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge Supporting Information Extremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge Małgorzata Domagała*, Aneta Lutyńska, Marcin Palusiak Theoretical and Structural Chemistry Group,

Διαβάστε περισσότερα

Nickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings

Nickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings ickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings Braulio M. Puerta Lombardi, Rudy M. Braun, Chris Gendy, Chia Yun Chang,

Διαβάστε περισσότερα

Pyrrolo[2,3-d:5,4-d']bisthiazoles: Alternate Synthetic Routes and a Comparative Study to Analogous Fused-ring Bithiophenes

Pyrrolo[2,3-d:5,4-d']bisthiazoles: Alternate Synthetic Routes and a Comparative Study to Analogous Fused-ring Bithiophenes SUPPORTING INFORMATION Pyrrolo[2,3-d:5,4-d']bisthiazoles: Alternate Synthetic Routes and a Comparative Study to Analogous Fused-ring Bithiophenes Eric J. Uzelac, Casey B. McCausland, and Seth C. Rasmussen*

Διαβάστε περισσότερα

ELECTRONIC SUPPLEMENTARY MATERIAL-RSC Adv.

ELECTRONIC SUPPLEMENTARY MATERIAL-RSC Adv. Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 ELECTRONIC SUPPLEMENTARY MATERIAL-RSC Adv. Studies of molecular structure, hydrogen bonding

Διαβάστε περισσότερα

Electronic Supplementary Information (ESI)

Electronic Supplementary Information (ESI) Electronic Supplementary Information (ESI) Lanthanide metal-organic frameworks constructed by asymmetric 2-nitro-biphenyl-4,4 -dicarboxylate ligand: syntheses, structures, luminescence and magnetic investigations

Διαβάστε περισσότερα

Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2003 Chem. Eur. J Supporting Information. for

Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2003 Chem. Eur. J Supporting Information. for Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2003 Chem. Eur. J. 2003 Supporting Information for Generation and Coupling of [Mn(dmpe) 2 (C CR)(C C)] Radicals Producing Redox-active C 4 -Bridged

Διαβάστε περισσότερα

Cycloaddition of Homochiral Dihydroimidazoles: A 1,3-Dipolar Cycloaddition Route to Optically Active Pyrrolo[1,2-a]imidazoles

Cycloaddition of Homochiral Dihydroimidazoles: A 1,3-Dipolar Cycloaddition Route to Optically Active Pyrrolo[1,2-a]imidazoles X-Ray crystallographic data tables for paper: Supplementary Material (ESI) for Organic & Biomolecular Chemistry Cycloaddition of Homochiral Dihydroimidazoles: A 1,3-Dipolar Cycloaddition Route to Optically

Διαβάστε περισσότερα

SUPPLEMENTAL INFORMATION. Fully Automated Total Metals and Chromium Speciation Single Platform Introduction System for ICP-MS

SUPPLEMENTAL INFORMATION. Fully Automated Total Metals and Chromium Speciation Single Platform Introduction System for ICP-MS Electronic Supplementary Material (ESI) for Journal of Analytical Atomic Spectrometry. This journal is The Royal Society of Chemistry 2018 SUPPLEMENTAL INFORMATION Fully Automated Total Metals and Chromium

Διαβάστε περισσότερα

Table 1: Bond lengths (in Å) of rare-gas dimers without counterpoise correction for BSSE. a Method He 2 Ne 2 Ar 2 Kr 2 HeNe HeAr HeKr NeAr NeKr ArKr MSE MUE Reference 2.97 b 3.09 b 3.76 b 4.01 b 3.03 c

Διαβάστε περισσότερα

Electronic Supporting Information

Electronic Supporting Information Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2018 Electronic Supporting Information robing steric influences on electrophilic phosphonium

Διαβάστε περισσότερα

Enantioselective Organocatalytic Michael Addition of Isorhodanines. to α, β-unsaturated Aldehydes

Enantioselective Organocatalytic Michael Addition of Isorhodanines. to α, β-unsaturated Aldehydes Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2016 Enantioselective Organocatalytic Michael Addition of Isorhodanines to α,

Διαβάστε περισσότερα

C H Activation of Cp* Ligand Coordinated to Ruthenium. Center: Synthesis and Reactivity of a Thiolate-Bridged

C H Activation of Cp* Ligand Coordinated to Ruthenium. Center: Synthesis and Reactivity of a Thiolate-Bridged Supporting Information C H Activation of Cp* Ligand Coordinated to Ruthenium Center: Synthesis and Reactivity of a Thiolate-Bridged Diruthenium Complex Featuring Fulvene-like Cp* Ligand Xiaoxiao Ji, Dawei

Διαβάστε περισσότερα

Electronic Supplementary Information for Dalton Transactions. Supplementary Data

Electronic Supplementary Information for Dalton Transactions. Supplementary Data Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Electronic Supplementary Information for Dalton Transactions Supplementary Data Synthesis,

Διαβάστε περισσότερα

Supporting Information

Supporting Information Supporting Information Wiley-VCH 2007 69451 Weinheim, Germany An Unusual Supramolecular Building Block: the Mixed Group 15/16 Element Ligand Complex [(Cp*Mo) 2 (µ,η 3 - P 3 )(µ,η 2 -PS)] Laurence J. Gregoriades,

Διαβάστε περισσότερα

Supplementary Information. Unveiling the complex vibronic structure of canonical adenine cation

Supplementary Information. Unveiling the complex vibronic structure of canonical adenine cation Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supplementary Information Unveiling the complex vibronic structure of canonical

Διαβάστε περισσότερα

Department of Chemical Organic Technology and Petrochemistry, Silesian University of Technology, Krzywoustego 4, Gliwice, Poland

Department of Chemical Organic Technology and Petrochemistry, Silesian University of Technology, Krzywoustego 4, Gliwice, Poland Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2016 Tuning the photophysical properties of 4 -subsituted terpyridines - experimental

Διαβάστε περισσότερα

Supporting Information

Supporting Information Supporting Information Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride Chuanzhao Zhang,,, Guoliang Sun, Jingjing Wang, Cheng Lu,*,, Yuanyuan Jin, Xiaoyu Kuang,*, and Andreas

Διαβάστε περισσότερα