Supporting Information
|
|
- Εἰλείθυια Ασπάσιος
- 6 χρόνια πριν
- Προβολές:
Transcript
1 Supporting Information Wiley-VC Weinheim, Germany
2 S1 Supporting Information for: The Lowest Singlet and Triplet States of the Oxyallyl Diradical Takatoshi Ichino, Stephanie M. Villano, Adam J. Gianola, Daniel J. Goebbert, Luis Velarde, Andrei Sanov, Stephen J. Blanksby, Xin Zhou, David A. rovat, Weston Thatcher Borden, and W. Carl Lineberger* This Supporting Information provides a brief description of the electronic structure methods employed in the present study. The results of the calculations follow the description. Optimized geometries, energies, harmonic vibrational frequencies, and thermal corrections for the molecules relevant to this study are tabulated. Calculations were carried out using the Gaussian 03 1 and Molcas 2. optimizations were performed using (U)B3LYP 3 and complete active space self-consistent-field (CASSCF) calculations with (4/4) active space. 4 In the case of oxyallyl, the CAS consists of all configurations that come from placing four electrons in four π molecular orbitals. For consistency, four electrons were also correlated in four orbitals for the cyclopropanones using the π and π* orbitals of the carbonyl bond and the σ and σ* orbitals of the C2-C3 bond. The orbitals chosen for the transition state are naturally the ones that correlate with those chosen for cyclopropanone and oxyallyl which give the lowest CASSCF energies. The calculations were performed with the G(d,p) 5 and cc-pvtz basis sets. 6 The latter was augmented by diffuse functions 7 in some calculations. To include the effects of dynamic electron correlation, 8 single-point CASPT2 calculations 9 were carried out at each (4/4)CASSCF stationary point.
3 B3LYP CAS(4/ 4) O O O S O A 1 3 B 2 1 A 1 TS-ring-closure (U)B3LYP/cc-pVTZ S 2 ((U)B3LYP) CASSCF(4/4)/cc-pVTZ CASPT2(4/4)/cc-pVTZ //CASSCF(4/4)/cc-pVTZ Reference Weight References (1) Gaussian 03, Revision C.02, Frisch, M. J.; Trucks, G. W.; Schlegel,. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji,.; ada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; asegawa, J.; Ishida, M.; Nakajima, T.; onda, Y.; Kitao, O.; Nakai,.; Klene, M.; Li, X.; Knox, J. E.; ratchian,. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; and Pople, J. A.; Gaussian, Inc., Wallingford CT, (2) MOLCAS Version 6.4: G. Karlstrøm, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.- O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, L. Seijo, Comput. Mat. Sci. 2003, 28, 222. (3) (a) Becke, A. D. J. Chem. Phys. 1993, 98, (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B. 1988, 37, 785.
4 S3 (4) (a) Roos, B. O. Adv. Chem. Phys. 1987, 69, 339. (b) Roos, B. O. Int. J. Quantum Chem. Symp. 1980, 14, 175. (5) Krishnan, R.; Binkley, J. S.; Seegar, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650. (6) Dunning, Jr., T..; J. Chem. Phys., 1989, 90, (7) Kendall, R. A.; Dunning, Jr., T..; arrison, R. J. J. Chem. Phys., 1992, 96, (8) Borden, W. T.; Davidson, E. R. Acc. Chem. Res. 1996, 29, 67. (9) (a) Andersson, K.; Malmqvist, P. A.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, (b) Andersson, K.; Malmqvist, P. A.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
5 Cyclopropanone, b3lyp/ g(d,p), C 2v artree artree artree artree artree artree C O C C S4 (1-2) (1-3) (3-4) (3-5) (2-1-3) (3-1-4) 64.9 (1-3-4) 57.6 (1-3-5) (4-3-5) (5-3-6) ( ) ( ) 74.0 ( ) ( ) ( ) ( ) 0.0 Frequencies(cm -1 ): Cyclopropanone, b3lyp/cc-pvtz, C 2v artree artree artree artree artree artree C O C C (1-2) (1-3) (3-4) (3-5) (2-1-3) (3-1-4) 64.8 (1-3-4) 57.6 (1-3-5) (4-3-5) (5-3-6) ( ) ( ) 73.9 ( ) ( ) ( ) ( ) 0.0 Frequencies(cm -1 ):
6 Cyclopropanone, casscf(4/4)/cc-pvtz, C 2v artree artree artree artree Casscf(4/4)/cc-PVTZ energy artree Caspt2(4/4)/cc-PVTZ//casscf(4/4)-cc-PVTZ energy artree C C C O S5 (1-2) (1-4) (2-3) (2-5) (2-1-3) 66.5 (2-1-4) (1-2-3) 56.7 (1-2-5) (3-2-5) (5-2-6) ( ) ( ) ( ) 74.7 ( ) ( ) 0.0 ( ) Frequencies(cm -1 ):
7 Oxyallyl- 3 B 2, b3lyp/ g(d,p), C 2v artree artree artree artree artree artree S C O C C (1-2) (1-3) (3-5) (3-7) (2-1-3) (3-1-4) (1-3-5) (1-3-7) (5-3-7) ( ) ( ) 0.0 ( ) 0.0 ( ) Frequencies(cm -1 ): Oxyallyl- 3 B 2, b3lyp/cc-pvtz, C 2v artree artree artree artree artree artree S C O C C (1-2) (1-3) (3-5) (3-7) (2-1-3) (3-1-4) (1-3-5) (1-3-7) (5-3-7) ( ) ( ) 0.0 ( ) 0.0 ( ) Frequencies(cm -1 ): S6
8 Oxyallyl- 3 B 2, b3lyp/aug-cc-pvtz, C 2v artree artree artree artree artree artree S C O C C (1-2) (1-3) (3-5) (3-7) (2-1-3) (3-1-4) (1-3-5) (1-3-7) (5-3-7) ( ) ( ) 0.0 ( ) 0.0 ( ) Frequencies(cm -1 ): S7 Oxyallyl- 3 B 2, casscf(4/4)/cc-pvtz, C 2v artree artree artree artree Casscf(4/4)/cc-PVTZ energy artree Caspt2(4/4)/cc-PVTZ//casscf(4/4)/cc-PVTZ energy artree C C C O (1-2) (1-8) (2-4) (2-6) (2-1-3) (2-1-8) (1-2-4) (1-2-6) (4-2-6) ( ) 0.0 ( ) ( ) ( ) 0.0 Frequencies(cm -1 ):
9 Oxyallyl- 1 A 1, b3lyp/cc-pvtz, C 2v artree artree artree artree artree artree S C O C C (1-2) (1-3) (3-5) (3-7) (2-1-3) (3-1-4) (1-3-5) (1-3-7) (5-3-7) ( ) ( ) 0.0 ( ) 0.0 ( ) Frequencies(cm -1 ): Oxyallyl- 1 A 1, casscf(4/4)/cc-pvtz, C 2v artree artree artree artree Casscf(4/4)/cc-PVTZ energy artree Caspt2(4/4)/cc-PVTZ//casscf(4/4)/cc-PVTZ energy artree C C C O S8 (1-2) (1-8) (2-4) (2-6) (2-1-3) (2-1-8) (1-2-4) (1-2-6) (4-2-6) ( ) 0.0 ( ) ( ) ( ) 0.0 Frequencies(cm -1 ):
10 Oxyallyl- 1 A 1, casscf(4/4)/aug-cc-pvtz, C 2v artree artree artree artree Casscf(4/4)/aug-cc-PVTZ energy artree Caspt2(4/4)/aug-cc-PVTZ//casscf(4/4)/aug-cc-PVTZ energy artree C C C O (1-2) (1-8) (2-4) (2-1-3) (2-1-8) (2-6) (1-2-4) (1-2-6) (4-2-6) ( ) 0.0 ( ) ( ) ( ) 0.0 Frequencies(cm -1 ): S9
11 TS, b3lyp/cc-pvtz, C s artree artree artree artree artree artree S C O C C S10 (1-2) (1-3) (3-5) (3-7) (2-1-3) (3-1-4) (1-3-5) (1-3-7) (5-3-7) ( ) ( ) ( ) ( ) Frequencies(cm -1 ): TS, casscf(4/4)/cc-pvtz, C s artree artree artree artree Casscf(4/4)/cc-PVTZ energy artree Caspt2(4/4)/cc-PVTZ//casscf(4/4)/cc-PVTZ energy artree C C C O (1-2) (1-8) (2-4) (2-6) (2-1-3) (2-1-8) (1-2-4) (1-2-6) (4-2-6) ( ) ( ) ( ) ( ) Frequencies(cm -1 ):
12 Radical anion, b3lyp/ g(d,p), C 2v artree artree artree artree artree artree S C O C C S11 (1-2) (1-3) (3-5) (3-7) (2-1-3) (3-1-4) (1-3-5) (1-3-7) (5-3-7) ( ) ( ) 0.0 ( ) 0.0 ( ) Frequencies(cm -1 ): Radical anion, b3lyp/cc-pvtz, C 2v artree artree artree artree artree artree S C O C C (1-2) (1-3) (3-5) (3-7) (2-1-3) (3-1-4) (1-3-5) (1-3-7) (5-3-7) ( ) ( ) ( ) 0.0 ( ) 0.0 Frequencies(cm -1 ):
13 Radical anion, b3lyp/aug-cc-pvtz, C 2v artree artree artree artree artree artree S C O C C S12 (1-2) (1-3) (3-5) (3-7) (2-1-3) (3-1-4) (1-3-5) (1-3-7) (5-3-7) ( ) ( ) 0.0 ( ) 0.0 ( ) Frequencies(cm -1 ): Radical anion, casscf(5/4)/cc-pvtz, C 2v artree artree artree artree Casscf(5/4)/cc-PVTZ energy artree Caspt2(5/4)/cc-PVTZ//casscf(5/4)/cc-PVTZ energy artree C C C O (1-2) (1-8) (2-4) (2-6) (2-1-3) (2-1-8) (1-2-4) (1-2-6) (4-2-6) ( ) 0.0 ( ) ( ) ( ) 0.0 Frequencies(cm -1 ):
14 Radical anion, casscf(5/4)/aug-cc-pvtz, C 2v artree artree artree artree Casscf(5/4)/aug-cc-PVTZ energy artree Caspt2(5/4)/aug-cc-PVTZ//casscf(5/4)/aug-cc-PVTZ energy artree C C C O S13 (1-2) (1-8) (2-4) (2-6) (2-1-3) (2-1-8) (1-2-4) (1-2-6) (4-2-6) ( ) 0.0 ( ) ( ) ( ) 0.0 Frequencies(cm -1 ):
Bifunctional Water Activation for Catalytic Hydration of Organonitriles
Supporting Information (16 pages including the cover page) Bifunctional Water Activation for Catalytic Hydration of Organonitriles Prosenjit Daw, Arup Sinha, S. M. Wahidur Rahaman, Shrabani Dinda and Jitendra
Διαβάστε περισσότεραDiels-Alder reaction of acenes with singlet and triplet oxygen - theoretical study of two-state reactivity
Supporting Information Diels-Alder reaction of acenes with singlet and triplet oxygen - theoretical study of two-state reactivity A. Ravikumar Reddy and Michael Bendikov* Computational details: Density
Διαβάστε περισσότεραSupporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2006
Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2006 Supporting information Chiral Thiourea-Based Bifunctional Organocatalysts in the Asymmetric Nitro- Michael Addition:
Διαβάστε περισσότεραStriking Difference between Succinimidomethyl and Phthalimidomethyl Radicals in Conjugate Addition to Alkylidenemalonate Initiated by Dimethylzinc
Striking Difference between Succinimidomethyl and Phthalimidomethyl Radicals in Conjugate Addition to Alkylidenemalonate Initiated by Dimethylzinc Ken-ichi Yamada*, Yusuke Matsumoto, Shintaro Fujii, Takehito
Διαβάστε περισσότεραSupporting Information. A single probe to sense Al(III) colorimetrically and. Cd(II) by turn-on fluorescence in physiological
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2015 Supporting Information A single probe to sense Al(III) colorimetrically and Cd(II) by
Διαβάστε περισσότεραReaction of Lithium Diethylamide with an Alkyl Bromide and Alkyl Benzenesulfonate: Origins of Alkylation, Elimination, and Sulfonation.
Reaction of Lithium Diethylamide with an Alkyl omide and Alkyl Benzenesulfonate: rigins of Alkylation, Elimination, and ulfonation. Lekha Gupta, Antonio Ramírez and David B. Collum* Contribution from the
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 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 περισσότεραSupporting Information. Identification of Absolute Helical Structures of Aromatic Multi-layered Oligo(m-phenylurea)s in Solution.
Supporting Information Identification of Absolute Helical Structures of Aromatic Multi-layered Oligo(m-phenylurea)s in Solution. Mayumi Kudo, 1 Takayuki Hanashima, 2 Atsuya Muranaka, 3,* Hisako Sato, 4,5,
Διαβάστε περισσότεραAccessory Publication
Accessory Publication Pitfalls in the Photoelectron Spectroscopic Investigations of Benzyne. Photoelectron Spectrum of Cyclopentadienylideneketene. Anna Chrostowska, A,C Genevieve Pfister-Guillouzo, A
Διαβάστε περισσότεραNesting Complexation of C 60 with Large, Rigid D 2 Symmetrical Macrocycles
Supporting Information for: Nesting Complexation of C 60 with Large, Rigid D 2 Symmetrical Macrocycles Marco Caricato, a Carmine Coluccini, a Daniele Dondi, b Douglas Vander Griend, c and Dario Pasini,
Διαβάστε περισσότεραSupporting Information for
Supporting Information for Hydrogen-Bridged Digermyl and Germylsilyl Cations N. Kordts, C. Borner, R. Panisch, W. Saak, T. Müller* Contents. 1. Computational Details 2. IR Spectroscopic Results 3. NMR-Spectroscopic
Διαβάστε περισσότεραElectronic Supplementary Information for
Electronic Supplementary Information for Paper Title: Molecular mechanism of acid-triggered aryl-halide crosscoupling reaction via reductive elimination in well-defined aryl-cu III -halide species Authors:
Διαβάστε περισσότεραSupporting Information. Lithium Cadmate-Mediated Deprotonative Metalation of Anisole: Experimental and Computational Study
Supporting Information Lithium Cadmate-Mediated Deprotonative Metalation of Anisole: Experimental and Computational Study Katia Snégaroff, Shinsuke Komagawa, Mitsuhiro Yonehara, Floris Chevallier, Philippe
Διαβάστε περισσότεραFigure S12. Kinetic plots for the C(2)-H/D exchange reaction of 2 CB[7] as a function
Supporting Information Encapsulation of Vitamin B 1 and its Phosphate Derivatives by Cucurbit[7]uril: Tunability of the Binding Site and Affinity by the Presence of Phosphate Groups Shengke Li, Hang Yin,
Διαβάστε περισσότεραDFT Kinetic Study of the Pyrolysis Mechanism of Toluene Used for Carbon Matrix
2001 59 1, 17 21 ACTA CHIMICA SINICA Vol 59, 2001 No 1, 17 21 a,d Ξ a b b a a ( a b 710069) c d ( c 100083) ( d 710072) UB3LYP/ 3-21G 3 5 298 1 223 K : 963 K, 0 = 402 27 kj/ mol ; 963 K 1 223 K, E 0 =
Διαβάστε περισσότεραEthyl Nitroacetate in Aza-Henry Addition on Trifluoromethyl Aldimines: A Solvent-Free Procedure To Obtain Chiral Trifluoromethyl α,β-diamino Esters
Supporting Information Ethyl Nitroacetate in Aza-Henry Addition on Trifluoromethyl Aldimines: A Solvent-Free Procedure To Obtain Chiral Trifluoromethyl α,β-diamino Esters Luca Parise, Alessia Pelagalli,
Διαβάστε περισσότεραA Selective, Sensitive, Colorimetric and Fluorescence Probe. for Relay Recognition of Fluoride and Cu (II) ions with
Supporting Information for A Selective, Sensitive, Colorimetric and Fluorescence Probe for Relay Recognition of Fluoride and Cu (II) ions with OFF-ON-OFF Switching in Ethanol-Water Solution Yu Peng,* Yu-Man
Διαβάστε περισσότεραSupporting Information
Supporting Information Imidazol(in)ium Hydrogen Carbonates as a Genuine Source of N- Heterocyclic Carbenes (NHCs): Applications to the Facile Preparation of NHC Metal Complexes and to NHC- Organocatalyzed
Διαβάστε περισσότεραElectronic 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 περισσότεραPhotostimulated Reduction of Nitriles by SmI 2. Supporting information
Photostimulated Reduction of Nitriles by SmI 2 Chintada Nageswara Rao and Shmaryahu Hoz * Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel E-mail: shoz@mail.biu.ac.il Supporting information
Διαβάστε περισσότεραSupporting Information
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 Supporting Information A Possible
Διαβάστε περισσότεραElectronic Supplementary Information
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2017 Electronic Supplementary Information Hydrolysis of cis- and transplatin: structure and reactivity
Διαβάστε περισσότεραMild Aliphatic and Benzylic hydrocarbon C H Bond Chlorination Using Trichloroisocyanuric Acid (TCCA)
Mild Aliphatic and Benzylic hydrocarbon C H Bond Chlorination Using Trichloroisocyanuric Acid (TCCA) Sascha H. Combe, Abolfazl Hosseini, Alejandro Parra, # and Peter R. Schreiner*, Institute of Organic
Διαβάστε περισσότεραCapture of Benzotriazole-Based Mannich Electrophiles by CH-Acidic Compounds
Capture of Benzotriazole-Based Mannich Electrophiles by CH-Acidic Compounds Jean-Christophe M. Monbaliu, a,b Lucas K. Beagle, a Finn K. Hansen, a,c Christian V. Stevens, b Ciaran McArdle d and Alan R.
Διαβάστε περισσότεραAlkyl-functionalization of 3,5-bis(2-pyridyl)-1,2,4,6- thiatriazine
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 Electronic Supporting Information
Διαβάστε περισσότεραTitle N-H versus C-H Activation of a Pyrrole Imine at {Cp*Ir}: A Computational and Experimental Study
Supporting Information for: Title N-H versus C-H Activation of a Pyrrole Imine at {Cp*Ir}: A Computational and Experimental Study David L. Davies,* a Steven M. A. Donald, b Omar Al-Duaij, a John Fawcett,
Διαβάστε περισσότεραSyntheses and Characterizations of Molecular Hexagons and Rhomboids and Subsequent Encapsulation of Keggin-Type Polyoxometalates by Molecular Hexagons
Supporting Information for Syntheses and Characterizations of Molecular Hexagons and Rhomboids and Subsequent Encapsulation of Keggin-Type Polyoxometalates by Molecular Hexagons Kazuhiro Uehara, Takamichi
Διαβάστε περισσότεραExperimental and Theoretical Evidence of the Au(I) Bi(III) Closed-Shell Interaction
Experimental and Theoretical Evidence of the Au(I) Bi(III) Closed-Shell Interaction Eduardo J. Fernández, a * Antonio Laguna, b * José M. López-de-Luzuriaga, a Miguel Monge, a M. Elena Olmos, a Mihai Nema,
Διαβάστε περισσότεραSupporting Information
Supporting Information Tris(pyrazolyl)methanides of the Alkaline Earth Metals - Influence of the Substitution Pattern on Stability and Degradation Christoph Müller, Alexander Koch, Helmar Görls, Sven Krieck,
Διαβάστε περισσότεραZn 2 +, Studies on the Structures and Antihyperglycemic Effects of Zn 2 +, Cu 2 +, Ni 2 + 2Metformin Complexes. ZHU, Miao2Li LU, Li2Ping YANG, Pin Ξ
2004 62 8, 783 788 ACTA CHIMICA SINICA Vol 62, 2004 No 8, 783 788 Zn 2 +, Cu 2 + Ni 2 + Ξ Ξ ( 030006) Zn 2 +, Cu 2 +, Ni 2 + :Zn 2 +, Cu 2 +, Ni 2 +, N, N, N, N,, Studies on the Structures and Antihyperglycemic
Διαβάστε περισσότεραSupporting Information. Fluorinated Thiophene-Based Synthons: Polymerization of 1,4-Dialkoxybenzene
Supporting Information Fluorinated Thiophene-Based Synthons: Polymerization of 1,4-Dialkoxybenzene and Fluoro-Dithieno-2,1,3-benzothiadiazole by Direct Heteroarylation Carl Roy, 1 Thomas Bura, 1, Serge
Διαβάστε περισσότεραSupporting Information. Copyright Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2008
Supporting Information Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2008 Organocatalytic Asymmetric Hydrophosphination of α,β- Unsaturated Aldehydes: Development, Mechanism and DFT Calculations
Διαβάστε περισσότεραIntermolecular Aminocarbonylation of Alkenes using Cycloadditions of Imino-Isocyanates. Supporting Information
Intermolecular Aminocarbonylation of Alkenes using Cycloadditions of Imino-Isocyanates Amanda Bongers, Christian Clavette, Wei Gan, Serge I. Gorelsky, Lyanne Betit, Kaitlyn Lavergne, Thomas Markiewicz,
Διαβάστε περισσότεραElectronic Supplementary Information (ESI) for
Electronic Supplementary Material (ESI) for Chemical Science. This journal is The Royal Society of Chemistry 2014 Electronic Supplementary Information (ESI) for A Kinetically Blocked 1,14:11,12- Dibenzopentacene:
Διαβάστε περισσότεραChemical Communications. Electronic Supporting Information
Chemical Communications Electronic Supporting Information Access to unusual polycyclic spiro enones from 2,2 -bis(allyloxy)-1,1 -binaphthyls using Grubbs catalysts: An unprecedented one-pot RCM/Claisen
Διαβάστε περισσότεραPt-Ag Clusters and their Neutral Mononuclear Pt(II) Starting Complexes: Structural and Luminescence Studies.
Pt-Ag Clusters and their Neutral Mononuclear Pt(II) Starting Complexes: Structural and Luminescence Studies. Juan Forniés* a, Violeta Sicilia *b, José Mª Casas a, Antonio Martín a, José A. López a, Carmen
Διαβάστε περισσότεραSupporting Material. Hydrogen Oxidation and Production Using Nickel-Based Molecular Catalysts with Positioned Proton Relays
Supporting Material Hydrogen Oxidation and Production Using Nickel-Based Molecular Catalysts with Positioned Proton Relays Aaron D. Wilson, Rachel H. Newell, Michael J. McNevin, James T. Muckerman, ψ M.
Διαβάστε περισσότεραElectronic Supplementary Material (ESI) for Chemical Communications This journal is The Royal Society of Chemistry 2013
General. All manipulations were carried out under an inert atmosphere of dry nitrogen using standard Schlenk techniques or in an inert-atmosphere glove-box. Solvents were dried form the appropriate drying
Διαβάστε περισσότεραSynthesis, characterization and luminescence studies of
Supporting Information for Synthesis, characterization and luminescence studies of gold(i) HC amide complexes Adrián Gómez-Suárez, David J. elson, David G. Thompson, David B. Cordes, Duncan Graham, Alexandra
Διαβάστε περισσότεραSupporting Information
Supporting Information for Solving the Density Functional Conundrum: Elimination of Systematic Errors to Derive Accurate Reaction Enthalpies of Complex rganic Reactions Arkajyoti Sengupta and Krishnan
Διαβάστε περισσότεραRhodium-Catalyzed Direct Bis-cyanation of. Arylimidazo[1,2-α]pyridine via Double C-H Activation
Supporting Information Rhodium-Catalyzed Direct Bis-cyanation of Arylimidazo[1,2-α]pyridine via Double C-H Activation Xinju Zhu, Xiao-Jing Shen, Zi-Yao Tian, Shuai Lu, Lu-Lu Tian, Wen-Bo Liu, Bing Song,*
Διαβάστε περισσότεραSculpting the β-peptide foldamer H12 helix via a designed side chain shape
SUPPLEMENTARY DATA Sculpting the β-peptide foldamer H12 helix via a designed side chain shape Anasztázia Hetényi, a Zsolt Szakonyi, a István M. Mándity, a Éva Szolnoki, a Gábor K. Tóth, b Tamás A. Martinek,*
Διαβάστε περισσότεραAsymmetric H/D exchange reaction of fluorinated aromatic ketones
Asymmetric H/D exchange reaction of fluorinated aromatic ketones Yujun Zhao 1 Xiaozhi Lim 2 Yuanhang Pan 1 Lili Zong 1 Wei Feng 1 and Choon-Hong Tan 1 * Kuo-Wei Huang 2 * 1 Department of Chemistry and
Διαβάστε περισσότεραSupporting Information for:
Electronic Supplementary Material (ESI) for Chemical Science. This journal is The Royal Society of Chemistry 2018 Supporting Information for: Cation p interactions in protein-ligand binding: theory and
Διαβάστε περισσότεραSupporting Information File for. Design of van der Waals Two-Dimensional Heterostructures from
Supporting Information File for Design of van der Waals Two-Dimensional Heterostructures from Facially Polarized Janus all-cis 1,2,3,4,5,6-hexafluorocyclohexane (C 6 H 6 F 6 ) Saied Md Pratik, 1 A. Nijamudheen,
Διαβάστε περισσότεραSynthesis and spectroscopic properties of chial binaphtyl-linked subphthalocyanines
Electronic Supplementary Material (ESI) for ChemComm. This journal is The Royal Society of Chemistry 2014 Synthesis and spectroscopic properties of chial binaphtyl-linked subphthalocyanines Luyang Zhao,
Διαβάστε περισσότεραSUPPORTING INFORMATION. Visible Light Excitation of a Molecular Motor with an Extended Aromatic Core
SUPPORTING INFORMATION Visible Light Excitation of a Molecular Motor with an Extended Aromatic Core Thomas van Leeuwen, Jasper Pol, Diederik Roke, Sander J. Wezenberg, Ben L. Feringa* Stratingh Institute
Διαβάστε περισσότεραBis(perylene diimide) with DACH bridge as nonfullerene. electron acceptor for organic solar cells
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Supporting Information for Bis(perylene diimide) with DACH bridge as nonfullerene electron
Διαβάστε περισσότεραPush-Pull Type Porphyrin Based Sensitizers: The Effect of Donor Structure on the Light- Harvesting Ability and Photovoltaic Performance
Push-Pull Type Porphyrin Based Sensitizers: The Effect of Donor Structure on the Light- Harvesting Ability and Photovoltaic Performance Item Type Article Authors Qi, Qingbiao; Li, Renzhi; Luo, Jie; Zheng,
Διαβάστε περισσότεραThe role of exchange in systematic DFT errors for some organic reactions: Electronic supplementary information
The role of exchange in systematic DFT errors for some organic reactions: Electronic supplementary information David R. B. Brittain a,b, Ching Yeh Lin a,b, Andrew T. B. Gilbert a, Ekaterina I. Izgorodina
Διαβάστε περισσότεραNaphthotetrathiophene Based Helicene-like Molecules: Synthesis and Photophysical Properties
Supporting information for: Naphthotetrathiophene Based Helicene-like Molecules: Synthesis and Photophysical Properties Xueqian Zhao 1, Lipeng Zhang 1, Jinsheng Song 1, *, Yuhe Kan 2, and Hua Wang 1, *
Διαβάστε περισσότεραSupporting Information
Supporting Information Wiley-VCH 2006 69451 Weinheim, Germany Rhodium(I) Complexes of a PBP Ambiphilic Ligand: Evidence for a Metal Borane Interaction** Sébastien Bontemps, Heinz Gornitzka, Ghenwa Bouhadir,
Διαβάστε περισσότεραElectronic Supplementary Information (ESI)
Electronic Supplementary Information (ESI) Oleonin, the first secoiridoid with 1 -configuration from Ligustrum lucidum Xiao-Jun Huang, a,b,c Lei Wang, a,c Meng Shao, d Shu-Zhi Hu, a Ren-Wang Jiang, a Xin-Sheng
Διαβάστε περισσότεραSupplementary Information
Supplementary Information Thermochromism in an organic crystal based on the co-existence of σ- and π-dimers YASUSHI MORITA 1,2 *, SHUICHI SUZUKI 1, KOZO FUKUI 2, SHIGEAKI NAKAZAWA 3, HIROSHI KITAGAWA 4,
Διαβάστε περισσότεραSUPPORTING INFORMATION
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2018 SUPPORTING INFORMATION Bulky cationic ß-diketiminate magnesium complexes Alexander Friedrich,
Διαβάστε περισσότεραDifferentiation of Diastereoisomers of Protected 1,2-Diaminoalkylphosphonic Acids by EI Mass Spectrometry and Density Functional Theory
SUPPLEMENTARY MATERIALS Differentiation of Diastereoisomers of Protected 1,2-Diaminoalkylphosphonic Acids by EI Mass Spectrometry and Density Functional Theory Ewelina Drabik, 1 Grzegorz Krasiński, 2 Marek
Διαβάστε περισσότεραSupporting Information
Supporting Information Intramolecular Charge-Transfer Interaction of Donor Acceptor Donor Arrays Based on Anthracene Bisimide Tetsuo Iwanaga, *, Marina Ogawa, Tomokazu Yamauchi, and Shinji Toyota *, Department
Διαβάστε περισσότεραSupporting Information
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2016 Supporting Information Luminescent Organoboron Ladder Compounds via Directed Electrophilic
Διαβάστε περισσότεραSupporting Information. Generation of Pyridyl Coordinated Organosilicon Cation Pool by Oxidative Si-Si Bond Dissociation
Supporting Information Generation of Pyridyl Coordinated Organosilicon Cation Pool by Oxidative Si-Si Bond Dissociation Toshiki okami, Ryoji Soma, Yoshimasa Yamamoto, Toshiyuki Kamei, Kenichiro Itami,
Διαβάστε περισσότεραDisulfide-based metal free sulfanylation of ketones
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 215 Vaquer, Secci, Frongia, Tuveri Supporting Information Disulfide-based metal free sulfanylation
Διαβάστε περισσότεραElectronic Supplementary Information
7- Selenabicyclo[2.2.1]heptane Phoebe E. Macdougall, a,b Heather M. Aitken, a,b Peter J. Scammells, a,c Yvonne Kavanagh, a,b Sara H. Kyne, a,b,d and Carl H. Schiesser* a,b Electronic Supplementary Information
Διαβάστε περισσότεραChiral α-aminoxy Acid / Achiral Cyclopropane α-aminoxy Acid Unit as a Building Block for Constructing α N O Helix
Chiral α-aminoxy Acid / Achiral Cyclopropane α-aminoxy Acid Unit as a Building Block for Constructing α elix Dan Yang,*,, Xiao-Wei Chang, Dan-Wei Zhang,*, Ze-Feng Jiang, Ke-Sheng Song, Yu-ui Zhang, ian-yong
Διαβάστε περισσότεραThe generation and reactivity of aza-oxyallyl cationic intermediates: aza- [4+3] cycloaddition reactions for heterocycle synthesis
Supporting information Supporting Information for: The generation and reactivity of aza-oxyallyl cationic intermediates: aza- [4+3] cycloaddition reactions for heterocycle synthesis Christopher S. Jeffrey,*
Διαβάστε περισσότεραAmplification of a metallacyclic receptor out of a dynamic combinatorial library. - Supporting Information -
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Amplification of a metallacyclic receptor out of a dynamic combinatorial library Arturo
Διαβάστε περισσότεραSupporting Information
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 2017 Supporting Information Synthesis
Διαβάστε περισσότεραSupporting 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 περισσότεραCommiphoratones A and B, Two Sesquiterpene Dimers from Resina Commiphora
Commiphoratones A and B, Two Sesquiterpene Dimers from Resina Commiphora Jia-Wang Liu,,,,# Ying Liu,,# Yong-Ming Yan, Jing Yang, Xi-Feng Lu,*, Yong- Xian Cheng*,, Guangdong Key Laboratory for Genome Stability
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 περισσότεραDeprotonative Cadmation of Functionalized Aromatics
Deprotonative Cadmation of Functionalized Aromatics Jean-Martial L'Helgoual'ch, a Ghenia Bentabed-Ababsa, a,b Floris Chevallier, a Mitsuhiro Yonehara, c Masanobu Uchiyama,*,c Aïcha Derdour b and Florence
Διαβάστε περισσότεραA turn-off emission based chemosensor for HSO formation of a hydrogen-bonded complex
SUPPLEMETARY IFRMATI (SI) A turnoff emission based chemosensor for HS 4 formation of a hydrogenbonded complex Paramjit Kaur,* a Hardeep Kaur b and Kamaljit Singh* b a Department of Chemistry, UGCCentre
Διαβάστε περισσότεραSequential Addition of Phosphine to Alkynes for the Selective. Synthesis of 1,2-Diphosphinoethanes under Catalysis. Well-Defined
Supporting Information for the Paper Sequential Addition of Phosphine to Alkynes for the Selective Synthesis of 1,2-Diphosphinoethanes under Catalysis. Well-Defined NHC-Copper Phosphides vs in Situ CuCl
Διαβάστε περισσότεραComposed of Thiophene, Pyrrole and Methylthio
upporting Information Biradical Character of Linear π-conjugated Oligomer Dications Composed of Thiophene, Pyrrole and Methylthio End nd-capping Units Tohru Nishinaga,* Masaki Tateno, Mika Fujii, Wataru
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 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 Figures
Supplementary Figures Supplementary Figure 1. 1 H NMR spectrum (400 MHz, CDCl 3 ) of diester 3. Supplementary Figure 2. 13 C NMR spectrum (100 MHz, CDCl 3 ) of diester 3. 1 Supplementary Figure 3. 1 H
Διαβάστε περισσότεραRegioselective and Stereospecific Cu-Catalyzed Deoxygenation of Epoxides to Alkenes
Supporting Information Regioselective and Stereospecific Cu-Catalyzed Deoxygenation of Epoxides to Alkenes Jingxun Yu, Yu Zhou, Zhenyang Lin*, and Rongbiao Tong* Table of Contents General Information S-2
Διαβάστε περισσότεραSupporting Information. Halogen Photoelimination from Monomeric Ni(III) Complexes Enabled by the Secondary Coordination Sphere
Supporting Information Halogen Photoelimination from Monomeric Ni(III) Complexes Enabled by the Secondary Coordination Sphere Seung Jun Hwang, a Bryce L. Anderson, a David C. Powers, a Andrew G. Maher,
Διαβάστε περισσότεραSupporting Information. Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A π-extended Carbon Nanoring
Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A π-extended Carbon Nanoring Supporting Information Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A π-extended Carbon Nanoring Akiko Yagi,
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 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 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 περισσότεραDiels Alder Exo-Selectivity in Terminal-Substituted Dienes and Dienophiles: Experimental Discoveries and Computational Explanations
Diels Alder Exo-Selectivity in Terminal-Substituted Dienes and Dienophiles: Experimental Discoveries and Computational Explanations Supporting Information Yu-hong Lam [a], Paul Ha-Yeon Cheong [b], José
Διαβάστε περισσότεραEnhancing the Photochemical Stability of N,C-Chelate Polyboryl Compounds: C- C Bond Formation versus C=C Bond cis, trans-isomerization
Supporting Information Enhancing the Photochemical Stability of,c-chelate Polyboryl Compounds: C- C Bond Formation versus C=C Bond cis, trans-isomerization Chul Baik, Zachary M. Hudson, Hazem Amarne, Suning
Διαβάστε περισσότεραchain transfer polymerization (DET-
Supporting information Ambient temperature transition metal-free dissociative electron transfer reversible additionfragmentation chain transfer polymerization (DET- RAFT) of methacrylates, acrylates and
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 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 περισσότεραLaccase-catalyzed synthesis of catechol thioethers by reaction of catechols with thiols using air as an oxidant. Electronic Supplementary Information
Laccase-catalyzed synthesis of catechol thioethers by reaction of catechols with thiols using air as an oxidant Heba T. Abdel-Mohsen, Jürgen Conrad and Uwe Beifuss* Bioorganische Chemie, Institut für Chemie,
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
Supporting Information Synthesis of Pyrrole-Fused C,N-Cyclic Azomethine Imines and Pyrazolopyrrolopyrazines: Analysis of Their Aromaticity Using Nucleus-Independent Chemical Shifts Values Merve Sinem Özer,
Διαβάστε περισσότεραSupplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry Supporting Information
Supporting Information Unexpected Nucleophilic Behaviour of Radicals Generated from α-iodoketones Corinne De Dobbeleer, a Ji í Pospíšil, a Freija De Vleeschouwer, b Frank De Proft b and István E. Markó
Διαβάστε περισσότεραElectronic Supplementary Information (ESI)
Electronic Supplementary Material (ESI) for Medicinal Chemistry Communications. This journal is The Royal Society of Chemistry 2015 BODIPY appended copper(ii) complexes of curcumin showing mitochondria
Διαβάστε περισσότεραSUPPPORTING INFORMATION
Comment on the Correct Use of Continuum Solvent Models Junming Ho a, Andreas Klamt b,c and Michelle L. Coote 1,a a ARC Centre of Excellence for Free Radical Chemistry and Biotechnology, Research School
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 περισσότεραElectronic Supplementary Information (ESI)
Electronic Supplementary Information (ESI) Reactivity of terminal phosphinidene versus Li/Cl phosphinidenoid complexes in cycloaddition chemistry. A case study Rainer Streubel,* a José Manuel Villalba
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 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 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 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 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 περισσότερα