Electronic Supplementary Information:
|
|
- Ἡρακλῆς Λόντος
- 6 χρόνια πριν
- Προβολές:
Transcript
1 Electronic Supplementary Information:
2 N S S N 3 9 Scheme S. Atom numbering for thione and thiol tautomers of thioacetamide
3 absorbance N 2 Ar km/mol DFT wavenumbers / cm - Figure S igh frequency region of the infrared spectra of thioacetamide isolated in Ar and N 2 matrices compared with the spectrum calculated theoretically for the thione-amino tautomer I. Baseline of the experimental spectra was corrected; theoretical spectra were calculated at the DFT(B3LYP)/6-3++G(d,p) level, and theoretical frequencies scaled by 0.9.
4 absorbance N 2 Ar km/mol DFT wavenumbers / cm - Figure S2. The infrared spectra of thioacetamide isolated in Ar and N 2 matrices compared with the spectrum calculated theoretically for the thione-amino tautomer I. Baseline of the experimental spectra was corrected; theoretical spectra were calculated at the DFT(B3LYP)/6-3++G(d,p) level, and theoretical frequencies scaled by 0.9.
5 5 Table S. Internal coordinates used in the normal mode analysis for the thione tautomer of thioacetamide. Atom numbering as in Scheme S. S =(2 -/2 )(r 3,9 + r 3, ) S 2 =(2 -/2 )(r 3,9 - r 3, ) S 3 =r 3,2 S =r 2, S 5 =r 2, S 6 =(3 -/2 )(r,7 + r,6 + r,5 ) S 7 =(6 -/2 )(2r,5 - r,7 - r,6 ) S =(2 -/2 )(r,7 - r,6 ) S 9 =(6 -/2 )(2β,9,3 - β,2,3 - β 9,2,3 ) S 0 =(2 -/2 )(β,2,3 - β 9,2,3 ) S =(6 -/2 )(2β 3,,2 - β 3,,2 - β,,2 ) S 2 =(2 -/2 )(β 3,,2 - β,,2 ) S 3 =(2 -/2 )(β 7,5, + β 7,6, + β 5,6, - β 7,2, - β 5,2, - β 6,2, ) S =(6 -/2 )(2β 7,6, - β 7,5, - β 6,5, ) S 5 =(2 -/2 )(β 7,5, - β 6,5, ) S 6 =(6 -/2 )(2β 5,2, - β 7,2, - β 6,2, ) S 7 =(2 -/2 )(β 7,2, - β 6,2, ) S =(2 -/2 )(τ 5,,2, + τ 5,,2,3 + τ 6,,2, + τ 6,,2,3 + τ 7,,2, + τ 7,,2,3 ) S 9 =/2(τ,3,2, + τ,3,2, + τ 9,3,2, + τ 9,3,2, ) S 20 =γ 2,,3,9 S 2 =γ,3,2, ν s N 2 ν a N 2 ν CN ν C=S ν CC ν Me ν Me2 ν Me3 N 2 scis N 2 rock β CCN β C=S β Me β Me2 β Me3 β Me β Me5 τ Me τ N 2 N 2 inv γ C=S r i,j is the distance between atoms A i and A j ; β i,j,k is the angle between vectors A k A i and A k A j ; τ i,j,k,l is the dihedral angle between the plane defined by atoms A i, A j, A k and the plane defined by A j, A k, A l ; γ i,j,k,l is the angle between the vector A k A i and the plane defined by atoms A j, A k, A l.
6 6 Table S2. Internal coordinates used in the normal mode analysis for the thiol tautomer of thioacetamide. Atom numbering as in Scheme S. S =r 3, S 2 =r,9 S 3 =r 2,3 S =r,2 S 5 =r 2, S 6 =(3 -/2 )(r,7 + r,6 + r,5 ) S 7 =(6 -/2 )(2r,5 - r,7 - r,6 ) S =(2 -/2 )(r,7 - r,6 ) S 9 =β 7,2,3 S 0 =(6 -/2 )(2β 3,,2 - β,3,2 - β,,2 ) S =β 9,2, S 2 =(2 -/2 )(β,,2 - β,3,2 ) S 3 =(2 -/2 )(β 7,5, + β 7,6, + β 5,6, - β 7,2, - β 5,2, - β 6,2, ) S =(6 -/2 )(2β 7,6, - β 7,5, - β 6,5, ) S 5 =(2 -/2 )(β 7,5, - β 6,5, ) S 6 =(6 -/2 )(2β 5,2, - β 7,2, - β 6,2, ) S 7 =(2 -/2 )(β 7,2, - β 6,2, ) S =(2 -/2 )(τ 7,,2, + τ 7,,2,3 + τ 5,,2, + τ 5,,2,3 + τ 6,,2, + τ 6,,2,3 ) S 9 =(2 -/2 )(τ,3,2, + τ,3,2, ) S 20 =(2 -/2 )(τ 9,,2, + τ 9,,2,3 ) S 2 =γ,,2,3 ν N ν S ν C=N ν CS ν CC ν Me ν Me2 ν Me3 β N β CCN β S β CS β Me β Me2 β Me3 β Me β Me5 τ Me τ N τ S γ CS r i,j is the distance between atoms A i and A j ; β i,j,k is the angle between vectors A k A i and A k A j ; τ i,j,k,l is the dihedral angle between the plane defined by atoms A i, A j, A k and the plane defined by A j, A k, A l ; γ i,j,k,l is the angle between the vector A k A i and the plane defined by atoms A j, A k, A l.
7 7 Table S3. Experimental wavenumbers ( ~ ν / cm - ) and relative integral intensities ( I ) of the absorption bands in the spectrum of matrix isolated thioacetamide, compared with wavenumbers ( ν ~ / cm - ), absolute intensities ( A th / km mol - ) and potential energy distribution (PED / % ) theoretically calculated for the thione form I. experimental calculated Ar matrix N 2 matrix DFT(B3LYP)/6-3++G(d,p) ν ~ a I ν ~ a I ν ~ b A th PED ν a N 2 (00) sh ν s N 2 (00) 30 sh 30 sh ν Me3(99) ν Me(9) N 2 scis(90) β Me3(0) β Me2(3) β Me(0) β Me(7) ν CN(5) sh N 2 rock(0), ν CC(22), ν C=S(2) β Me5(2), β Me(36), γ C=S(0) β Me(39), β Me5(30), N 2 rock(3), ν CN(2) ΝΗ 2 rock(37), ν CC(33), ν C=S(2) overtone of N 2 inv ν C=S(9), ν CC(3), ν CN(0) τ ΝΗ 2 (2) γ C=S() β CNN(66), β C=S(9) 376 sh β C=S(72), β CCN(7) N 2 inv(90), τ N 2 (0) 6 τ Me(99) a Wavenumbers of the strongest bands are underlined. b Theoretical frequencies have been scaled by 0.9. PED s lower than 0% are not included. sh - shoulder
8 Table S Normal mode frequencies ( ν ~ ), potential energy distribution (PED) and absolute intensities (A th ) of the theoretically predicted (DFT(B3LYP)/6-3++G(d,p)) IR bands for the form II of the thiol tautomer of thioacetamide. mode No. ~ ν a cm - th A km mol - b PED % approximate assignment Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q0 Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q20 Q ν N(00) ν Me2(00) ν Me3(00) ν Me(00) ν S(00) ν C=N(7) β Me2(90) β Me3(95) β Me(95) β N(65), β CCN() β Me(55), β N(26) β Me5(73), τ N(), γ CS(5) β S(3), ν CC(30), β Me(),ν C=N(0) β S(59), ν CC(29), β Me(0) τ N(90) ν CS(60), β CCN(7), ν CC() γ CS(9), β Me5(0) β CCN(5), ν CS(27), β CS() τ S(96) β CS(75), β CCN(6) τ Me(9) N str S str C=N str Me umbr N bend CC str, S bend S bend N tors CS str CS wagg CCN bend, CS str S tors CS bend Me twist a Frequencies have been scaled by 0.9. b Internal coordinates used in PED analysis are defined in Table S2. PED's lower than 0% not included. Abbreviations: str - stretching; bend - bending; umbr - umbrella; rock - rocking; tors - torsion; wagg - wagging; twist - twisting.
9 9 Table S5 Normal mode frequencies ( ν ~ ), potential energy distribution (PED) and absolute intensities (A th ) of the theoretically predicted (DFT(B3LYP)/6-3++G(d,p)) IR bands for the form III of the thiol tautomer of thioacetamide. mode No. ~ ν a cm - th A km mol - b PED % approximate assignment Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q0 Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q20 Q ν N(00) ν Me2(00) ν Me3(00) ν Me(00) ν S(00) ν C=N() β Me2(90) β Me3(93) β Me(96) β N(63), β CCN() β Me(52), β N(2) β Me5(73), τ N(2) β S(5), ν CC(7), β Me(3) β S(), ν CC(39), β Me(0) τ N(9) ν CS(56), β CCN(), ν CC() γ CS(7), β Me5(0) β CCN(55), ν CS(30), β CS() β CS(2), β CCN() τ S(7) τ Me(92) N str S str C=N str Me umbr N bend CC str, S bend S bend N tors CS str CS wagg CCN bend, CS str CS bend S tors Me twist a Frequencies have been scaled by 0.9. b Internal coordinates used in PED analysis are defined in Table S2. PED's lower than 0% not included. Abbreviations: str - stretching; bend - bending; umbr - umbrella; rock - rocking; tors - torsion; wagg - wagging; twist - twisting.
10 0 Table S6 Normal mode frequencies ( ν ~ ), potential energy distribution (PED) and absolute intensities (A th ) of the theoretically predicted (DFT(B3LYP)/6-3++G(d,p)) IR bands for the form IV of the thiol tautomer of thioacetamide. mode No. ~ ν a cm - th A km mol - b PED % approximate assignment Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q0 Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q20 Q ν N(00) ν Me2(97) ν Me3(00) ν Me(96) ν S(00) ν C=N(6) β Me3(92) β Me2(92) β Me(9) β N(65) β Me(57), β N(7) β Me5(75), τ N(0) ν CC(35), β S(3), β N() β S(6), ν CC(29) τ N() ν CS(53), β CCN(2), ν CC(0) γ CS(9), β Me5() β CCN(0), ν CS(37), β CS(9) β CS(72), β CCN() τ S(96) τ Me(96) N str S str C=N str Me umbr N bend CC str, S bend S bend N tors CS str CS wagg CCN bend, CS str CS bend S tors Me twist a Frequencies have been scaled by 0.9. b Internal coordinates used in PED analysis are defined in Table S2. PED's lower than 0% not included. Abbreviations: str - stretching; bend - bending; umbr - umbrella; rock - rocking; tors - torsion; wagg - wagging; twist - twisting.
11 Table S7 Normal mode frequencies ( ν ~ ), potential energy distribution (PED) and absolute intensities (A th ) of the theoretically predicted (DFT(B3LYP)/6-3++G(d,p)) IR bands for the form V of the thiol tautomer of thioacetamide. mode No. ~ ν a cm - th A km mol - b PED % approximate assignment Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q0 Q Q2 Q3 Q Q5 Q6 Q7 Q Q9 Q20 Q ν N(00) ν Me2(97) ν Me3(00) ν Me(97) ν S(00) ν C=N(6) β Me3(93) β Me2(92) β Me(9) β N(65) β Me(56), β N(20) β Me5(75), τ N(2) ν CC(3), β S(25), β Me(), β N() β S(6), ν CC(26) τ N(5) ν CS(53), β CCN(26), ν CC(2) γ CS(5), β Me5(0) β CCN(9), ν CS(3) β CS(3), β CCN(0) τ Me(60), τ S(5), τ Me(0) N str S str C=N str Me umbr N bend CC str, S bend S bend N tors CS str CS wagg CCN bend, CS str CS bend S tors Me twist a Frequencies have been scaled by 0.9. b Internal coordinates used in PED analysis are defined in Table S2. PED's lower than 0% not included. Abbreviations: str - stretching; bend - bending; umbr - umbrella; rock - rocking; tors - torsion; wagg - wagging; twist - twisting.
12 2 Table S. Optimized geometries of thione and thiol isomers of thiourea obtained at MP2/6-3++G(d,p) level of calculation. Isomers I II III IV V Bond lengths (Å) C - C C2 - N C2 - S N S N C C C Angles (deg) C - C2 - N C - C2 -S C2 - S C2 - N3-9.7 C2 - N N C2 - C C2 - C C2 - C Dihedral angles (deg) C - C2 - N3 - S N3 - C C - C2 - S C - C2 - N N3 - C2 - C N3 - C2 - C N3 - C2 - C
13 3 Table S9. Relative electronic ( E el ), zero-point vibrational ( ZPE), and total [ E tot = E el + ZPE(DFT)] energies of thioacetamide isomers. The energy of the thione-amino I form was taken as reference. The calculations were carried out with 6-3++G(d,p) basis set. All data in kj mol -. Isomer II III IV V E el (MP2) E el (DFT) ZPE(DFT) , E tot (MP2) E tot (DFT)
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 περισσότεραof 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 περισσότεραSolvent effects on structures and vibrations of zwitterionic dipeptides: L-diglycine and L-dialanine
Solvent effects on structures and vibrations of zwitterionic dipeptides: L-diglycine and L-dialanine S.J. KOYAMBO-KONZAPA a, A. MINGUIRBARA b, M. NSANGOU c, a Centre for Atomic, Molecular physics and Quantum
Διαβάστε περισσότεραSUPPORTING INFORMATION TO. On Two Alizarin Polymorphs
SUPPORTING INFORMATION TO On Two Alizarin Polymorphs by Michał K. Cyrański, a Michał H. Jamróz, b Anna Rygula, c Jan Cz. Dobrowolski, b,d Łukasz Dobrzycki *,a, and Malgorzata Baranska*,c,e a FACULTY OF
Διαβάστε περισσότεραMolecular structure, spectral analysis and hydrogen bonding analysis of ampicillin trihydrate: A combined DFT and AIM approach
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 2015 Molecular structure, spectral
Διαβάστε περισσότεραSupplementary 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 περισσότεραSupplementary 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 περισσότεραELECTRONIC 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 περισσότεραSupporting 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 περισσότεραSupplementary materials. Mode Analysis. Matthias M. N. Wolf, Christian Schumann, Ruth Groß, Tatiana Domratcheva 1 and Rolf. Diller
Supplementary materials Ultrafast Infrared Spectroscopy of Riboflavin: Dynamics, Electronic Structure, and Vibrational Mode Analysis Matthias M. N. Wolf, Christian Schumann, Ruth Groß, Tatiana Domratcheva
Διαβάστε περισσότεραSUPPLEMENTARY 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 περισσότεραSupplementary 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 περισσότεραButadiene 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 περισσότεραManuscript 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 περισσότεραAn 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 περισσότεραCarbohydrates 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 περισσότεραSynthesis, Characterization, and Computational Study of Three-Coordinate SNS-Copper(I) Complexes Based on Bis-Thione Precursors
For Synthesis, Characterization, and Computational Study of Three-Coordinate SNS-Copper(I) Complexes Based on Bis-Thione Precursors John R. Miecznikowski a *; Matthew A. Lynn b ; Jerry P. Jasinski c ;
Διαβάστε περισσότεραSupporting 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 περισσότεραSupporting 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 περισσότεραElectronic 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 περισσότεραZebra 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 περισσότεραELECTRONIC 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 περισσότεραPatrycja Miszczyk, Dorota Wieczorek, Joanna Gałęzowska, Błażej Dziuk, Joanna Wietrzyk and Ewa Chmielewska. 1. Spectroscopic Data.
; doi:10.3390/molecules22020254 S1 of S23 Supplementary Materials: Reaction of 3-Amino-1,2,4-Triazole with Diethyl Phosphite and Triethyl Orthoformate: Acid-Base Properties and Antiosteoporotic Activities
Διαβάστε περισσότεραIV. 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 περισσότεραSupporting 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 περισσότεραSupplementary Information
Oxathiirane Peter R. Schreiner, a * Hans Peter Reisenauer, a Jaroslaw Romanski, b and Grzegorz Mloston b * a Institute of Organic Chemistry, Justus-Liebig University, Heinrich-Buff-Ring 58, 35392 Giessen,
Διαβάστε περισσότεραElectronic 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 περισσότεραHydrogen 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 περισσότεραSupporting 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 περισσότεραComputational 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 περισσότεραExperimental 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 περισσότεραEngineering 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 περισσότεραFar infrared spectra of solid state aliphatic amino acids in different protonation states
Far infrared speca of solid state aliphatic amino acids in different protonation states Aurélien Trivella 1, Thomas Gaillard 2,3, Roland H. Stote 2,4 Pea Hellwig 1, January 29, 2010 Supporting Information
Διαβάστε περισσότεραPhoto-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 περισσότεραTable 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 περισσότεραElectronic, 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 περισσότεραKey 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 περισσότεραNitric 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 περισσότεραJanuary 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 περισσότεραDipole-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 περισσότεραSupplementary 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 περισσότεραStructural Expression of Exo-Anomeric Effect
Supporting Information for Structural Expression of Exo-Anomeric Effect Elena R. Alonso, Isabel Peña, Carlos Cabezas, and José L. Alonso* Contents Table S1: Transition frequencies of conformer cc-β- 4
Διαβάστε περισσότεραElectronic 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 περισσότεραSupporting 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 περισσότεραElectronic 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 περισσότεραElectronic supplementary information (ESI) Bodipy functionalized ortho-carborane dyads for low-energy photosensitization
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2014 Electronic supplementary information (ESI) Bodipy functionalized ortho-carborane dyads
Διαβάστε περισσότεραMean 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 περισσότερα10-π-electron arenes à la carte: Structure. Sr, Ba; n = 6-8) complexes
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
Διαβάστε περισσότεραSupporting 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 περισσότεραC 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 περισσότεραSupporting 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 περισσότεραHeavier 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 περισσότεραstability 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 περισσότεραFused 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 περισσότεραSupporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2008
Supporting Information Copyright Wiley-VC Verlag Gmb & Co. KGaA, 69451 Weinheim, 2008 Copper Complexes of Mono- and Ditopic [(Methylthio)methyl]borates: Missing Links and Linked Systems En Route to Copper
Διαβάστε περισσότεραCollege 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 περισσότεραMultifunctinality 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 περισσότεραSupporting 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 περισσότεραElectronic 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 περισσότεραSupporting 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 περισσότεραCarbon σ-electron Densities and C-H Stretching Vibration Frequencies of Phenanthrene
Carbon σ-electron Densities and C-H Stretching Vibration Frequencies of Phenanthrene Rehab M. Kubba, Raghida I. Al-ani, and Muthana Shanshal Department of Chemistry, College of Science, University of Baghdad,
Διαβάστε περισσότεραTable 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 περισσότεραSupporting Information
Supporting Information On the Ambiguity of 1,3,2-Benzodiazaboroles as Donor/Acceptor unctionalities in Luminescent Molecules Lothar Weber *[a], Johannes Halama [a], Kenny Hanke [a], Lena Böhling [a], Andreas
Διαβάστε περισσότεραSupporting Information for Substituent Effects on the Properties of Borafluorenes
Supporting Information for Substituent Effects on the Properties of Borafluorenes Mallory F. Smith, S. Joel Cassidy, Ian A. Adams, Monica Vasiliu, Deidra L. Gerlach, David Dixon*, Paul A. Rupar* Department
Διαβάστε περισσότεραSupporting 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 περισσότεραNickel 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 περισσότεραPartial Differential Equations in Biology The boundary element method. March 26, 2013
The boundary element method March 26, 203 Introduction and notation The problem: u = f in D R d u = ϕ in Γ D u n = g on Γ N, where D = Γ D Γ N, Γ D Γ N = (possibly, Γ D = [Neumann problem] or Γ N = [Dirichlet
Διαβάστε περισσότεραEnantioselective 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 περισσότεραVilsmeier Haack reagent-promoted formyloxylation of α-chloro-narylacetamides
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 205 Vilsmeier aack reagent-promoted formyloxylation of α-chloro-arylacetamides by formamide Jiann-Jyh
Διαβάστε περισσότεραCycloaddition 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 περισσότεραSupporting Information
Supporting Information Vinylogous elimination/heck coupling/allylation domino reactions: access to 2- substituted 2,3-dihydrobenzofurans and indolines Jianguo Yang, *, Hanjie Mo, Xiuxiu Jin, Dongdong Cao,
Διαβάστε περισσότεραSupporting Information. Research Center for Marine Drugs, Department of Pharmacy, State Key Laboratory
Supporting Information Dysiherbols A C and Dysideanone E, Cytotoxic and NF-κB Inhibitory Tetracyclic Meroterpenes from a Dysidea sp. Marine Sponge Wei-Hua Jiao,, Guo-Hua Shi,, Ting-Ting Xu,, Guo-Dong Chen,
Διαβάστε περισσότεραE-H (E = B, Si, C) Bond Activation by Tuning Structural and Electronic Properties of Phosphenium Cations
E-H (E = B, Si, C) Bond Activation by Tuning Structural and Electronic Properties of Phosphenium Cations Nemanja Đorđević, Rakesh Ganguly, Milena Petković, and Dragoslav Vidović Email: drasko.vidovic@monash.edu
Διαβάστε περισσότεραSynthetic Control of Excited States in Cyclometalated Ir(III) Complexes using Ancillary Ligands
Synthetic Control of Excited States in Cyclometalated Ir(III) Complexes using Ancillary Ligands Jian Li, (a) Peter I. Djurovich, (a) Bert D. Alleyne, (a) Muhammed Yousufuddin, (a) Nam N. Ho, (a) J. Christopher
Διαβάστε περισσότεραLP 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 περισσότεραSupplementary 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 περισσότεραHeterobimetallic 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 περισσότεραExtremely 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 περισσότεραElectronic 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 περισσότεραSupporting Information
Supporting Information Montmorillonite KSF-Catalyzed One-pot, Three-component, Aza-Diels- Alder Reactions of Methylenecyclopropanes With Arylaldehydes and Aromatic Amines Li-Xiong Shao and Min Shi* General
Διαβάστε περισσότεραSupporting Information for. Department of Chemistry, Vanderbilt University, Nashville, TN 37235
Supporting Information for Functional Group Transformations in Derivatives of 1,4-Dihydrobenzo[1,2,4]triazinyl Radical Agnieszka Bodzioch, a, Minyan Zheng, a Piotr Kaszyński, a,b * Greta Utecht a a Organic
Διαβάστε περισσότεραSupporting 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 περισσότεραStereochemistry and mechanistic insight in the [2 k +2 i +2 i ] annulations of ketenes and imines
Stereochemistry and mechanistic insight in the [2 k +2 i +2 i ] annulations of ketenes and imines Zhanhui Yang, Wei He, Baoxiang Cheng and Jiaxi Xu* State Key Laboratory of Chemical Resource Engineering,
Διαβάστε περισσότεραDETERMINATION OF DYNAMIC CHARACTERISTICS OF A 2DOF SYSTEM. by Zoran VARGA, Ms.C.E.
DETERMINATION OF DYNAMIC CHARACTERISTICS OF A 2DOF SYSTEM by Zoran VARGA, Ms.C.E. Euro-Apex B.V. 1990-2012 All Rights Reserved. The 2 DOF System Symbols m 1 =3m [kg] m 2 =8m m=10 [kg] l=2 [m] E=210000
Διαβάστε περισσότεραTunable Ligand Emission of Napthylsalophen Triple-Decker Dinuclear Lanthanide (III) Sandwich Complexes
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supplemental Information Tunable Ligand Emission of Napthylsalophen Triple-Decker Dinuclear
Διαβάστε περισσότεραJ. Serb. Chem. Soc. 80 (3) S67 S73 (2015) Supplementary material
J. Serb. Chem. Soc. 80 (3) S67 S73 (2015) Supplementary material SUPPLEMENTARY MATERIAL TO Derivation of a new set of force field parameters for ammine complexes of chromium(iii) containing halogeno ligands:
Διαβάστε περισσότεραTable 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 περισσότερα1 P age. Hydrogen-abstraction reactions of methyl ethers, H 3 COCH 3-x (CH 3 ) x, x=0 2, by OH; Chong-Wen Zhou C 3
Table S1. Rotational constants and vibrational frequencies of Reactants, Complexes, Transition States and Products Computed at the MP2/6-311G(d,p) level. Species I a, I b, I c (GHZ) Frequencies (cm -1
Διαβάστε περισσότεραSupporting 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 περισσότεραdifluoroboranyls 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 περισσότεραSupplementary 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 περισσότεραSupporting 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 περισσότεραSwitching of the Photophysical Properties of. Bodipy-derived Trans Bis(tributylphosphine) Pt(II) bisacetylide Complexes with Rhodamine
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Electronic Supplementary Information for: Switching of the Photophysical Properties
Διαβάστε περισσότεραSupporting Information
Supporting Information For A Highly Sensitive ESIPT Based Ratiometric Fluorescence Sensor for Selective Detection of Al 3+ Sanghamitra Sinha, Bijit Chowdhury and Pradyut Ghosh* Department of Inorganic
Διαβάστε περισσότεραCorrection Table for an Alcoholometer Calibrated at 20 o C
An alcoholometer is a device that measures the concentration of ethanol in a water-ethanol mixture (often in units of %abv percent alcohol by volume). The depth to which an alcoholometer sinks in a water-ethanol
Διαβάστε περισσότεραDepartment 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 περισσότεραTable 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 περισσότεραDecomposition 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 περισσότεραSupporting Information. DFT Study of Pd(0)-Promoted Intermolecular C H Amination with. O-Benzoyl Hydroxylamines. List of Contents
Supporting Information DFT Study of Pd(0)-Promoted Intermolecular C H Amination with O-Benzoyl Hydroxylamines Yunfei Zhou and Xiaoguang Bao* College of Chemistry, Chemical Engineering and Materials Science,
Διαβάστε περισσότεραIodine-catalyzed synthesis of sulfur-bridged enaminones and chromones via double C(sp 2 )-H thiolation
Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry. This journal is The Royal Society of Chemistry 2017 Iodine-catalyzed synthesis of sulfur-bridged enaminones and chromones via
Διαβάστε περισσότερα