Theoretical study of the reaction mechanism of the uncatalyzed epoxidation of alkenes by iodosylbenzeneElectronic supplementary information (ESI) available: B3LYP optimized geometries (Cartesian coordinates) and total energies for compounds 1 to 9. See http://www.rsc.org/suppdata/nj/b2/b203861g/

New Journal of Chemistry ◽

10.1039/b203861g ◽

2003 ◽

Vol 27 (5) ◽

pp. 811-817 ◽

Author(s):

Guada Barea ◽

Feliu Maseras ◽

Agustí Lledós

Keyword(s):

Reaction Mechanism ◽

Theoretical Study ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Total Energies ◽

Epoxidation Of Alkenes ◽

Optimized Geometries

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A correlative IR, MS, 1H, 13C and 15N NMR and theoretical study of 4-arylthiazol-2(3H)-onesElectronic supplementary information (ESI) available: NMR data, including graphs; Cartesian coordinates for 3a and 4. See http://www.rsc.org/suppdata/p2/b1/b106322g/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b106322g ◽

2002 ◽

pp. 329-336 ◽

Author(s):

Kalevi Pihlaja ◽

Vladimir Ovcharenko ◽

Erkki Kolehmainen ◽

Katri Laihia ◽

Walter M. F. Fabian ◽

...

Keyword(s):

Theoretical Study ◽

Supplementary Information ◽

15N Nmr ◽

Cartesian Coordinates ◽

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Staudinger reactions of unsymmetrical cyclic ketenes: a synthetically useful approach to spiro β-lactams and derivatives. Reaction mechanism and theoretical studiesElectronic supplementary information (ESI) available: Spectral data for compounds 4b–4m and 5b–5d and Cartesian coordinates and energies (hartrees) of zwitterionic intermediates (IZ1, IZ2, IZ3, and IZ4) and transition structures (TS1, TS2, TS3 and TS4). See http://www.rsc.org/suppdata/p1/b1/b103279h/

Journal of the Chemical Society Perkin Transactions 1 ◽

10.1039/b103279h ◽

2002 ◽

pp. 571-576 ◽

Author(s):

Eduardo Alonso ◽

Carlos del Pozo ◽

Javier González

Keyword(s):

Reaction Mechanism ◽

Spectral Data ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Transition Structures

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Cationic bis-diphosphaferrocene copper and gold complexesElectronic supplementary information (ESI) available: Cartesian coordinates and optimized geometries for copper, nickel and palladium complexes. See http://www.rsc.org/suppdata/nj/b3/b301408h/

New Journal of Chemistry ◽

10.1039/b301408h ◽

2003 ◽

Vol 27 (8) ◽

pp. 1233 ◽

Author(s):

Xavier Sava ◽

Mohand Melaimi ◽

Louis Ricard ◽

Fran�ois Mathey ◽

Pascal Le Floch

Keyword(s):

Palladium Complexes ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Copper Nickel ◽

Optimized Geometries ◽

Nickel And Palladium Complexes

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Rearrangement of the 1-oxaspiro[4.5]deca-6,9-dien-8-ylium ion. Part 1. A semiempirical (AM1), density functional and ab initio molecular orbital computational studyElectronic supplementary information (ESI) available: the heats of formation and total energies, Mulliken charges, and cartesian coordinates computed for all structures have been tabulated. See http://www.rsc.org/suppdata/p2/b1/b105629h/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b105629h ◽

2002 ◽

pp. 204-208 ◽

Author(s):

Cedric W. McCleland ◽

Giuseppe D. Ruggiero ◽

Ian H. Williams

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Heats Of Formation ◽

Supplementary Information ◽

Cartesian Coordinates ◽

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A Theoretical Study of BF + OH and BO + HF Reactions

MRS Proceedings ◽

10.1557/proc-418-181 ◽

1995 ◽

Vol 418 ◽

Author(s):

M. R. Soto

Keyword(s):

Reaction Mechanism ◽

Ab Initio ◽

Theoretical Study ◽

Vibrational Frequencies ◽

Multiconfigurational Methods ◽

Optimized Geometries

AbstractThe reactions of BF + OH and BO + HF are critical reactions in the reaction mechanism of fluorine-enriched boron combustion.1 In this study, ab initio multiconfigurational methods have been used to calculate energies, optimized geometries, harmonic vibrational frequencies and zero-point energies for reactants, products and intermediates of these reactions. Results for the following reactive pathways will be discussed:

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Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OHElectronic supplementary information (ESI) available: Figures of optimized geometries of the fragments of C2H5O radicals, C2H5O isomers and C2H5O transition states and table of harmonic vibration frequencies of C2H3, H2O, TSR/P1, C2H4 and OH. See http://www.rsc.org/suppdata/cp/b1/b109758j/

Physical Chemistry Chemical Physics ◽

10.1039/b109758j ◽

2002 ◽

Vol 4 (6) ◽

pp. 1021-1027 ◽

Author(s):

Gui-xia Liu ◽

Yi-hong Ding ◽

Ze-sheng Li ◽

Qiang Fu ◽

Xu-ri Huang ◽

...

Keyword(s):

High Temperature ◽

Theoretical Study ◽

Transition States ◽

Harmonic Vibration ◽

Supplementary Information ◽

Vibration Frequencies ◽

High Temperature Reactions ◽

Optimized Geometries

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Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

10.3390/ecsoc-13-00148 ◽

2009 ◽

Author(s):

Mendel Fleisher ◽

E. Lukevics ◽

L. Leite ◽

D. Jansone ◽

K. Edolfa ◽

...

Keyword(s):

Acetic Acid ◽

Reaction Mechanism ◽

Theoretical Study

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Gas-phase and Aqueous-surface Reaction Mechanism of Criegee Radicals with Serine and Nucleation of Products: a Theoretical Study

Chemosphere ◽

10.1016/j.chemosphere.2021.130709 ◽

2021 ◽

pp. 130709

Author(s):

Lei Li ◽

Ruiying Zhang ◽

Xiaohui Ma ◽

Yuanyuan Wei ◽

Xianwei Zhao ◽

...

Keyword(s):

Reaction Mechanism ◽

Gas Phase ◽

Surface Reaction ◽

Theoretical Study ◽

Aqueous Surface ◽

Surface Reaction Mechanism

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Investigation of the reaction mechanism between cyclohexyl isocyanide and dimethyl acetylenedicarboxylate in the presence of 2-mercaptobenzoxazole: a theoretical study

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426507.2021.1901701 ◽

2021 ◽

pp. 1-8

Author(s):

Mohammad Zakarianezhad ◽

Batoul Makiabadi ◽

Poureya Sotoodeh ◽

Elham Zeydabadi

Keyword(s):

Reaction Mechanism ◽

Theoretical Study ◽

Dimethyl Acetylenedicarboxylate

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Oxidation Reaction by Xanthine Oxidase. Theoretical Study of Reaction Mechanism

Journal of the American Chemical Society ◽

10.1021/ja068584d ◽

2007 ◽

Vol 129 (26) ◽

pp. 8131-8138 ◽

Author(s):

Tatsuo Amano ◽

Noriaki Ochi ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Reaction Mechanism ◽

Xanthine Oxidase ◽

Oxidation Reaction ◽

Theoretical Study

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