Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF3CHFCF3+OH→CF3CFCF3+H2O

Chemical Physics Letters ◽

10.1016/s0009-2614(02)01002-3 ◽

2002 ◽

Vol 362 (1-2) ◽

pp. 39-46 ◽

Author(s):

Jing-yao Liu ◽

Ze-sheng Li ◽

Zhen-wen Dai ◽

Xu-ri Huang ◽

Chia-chung Sun

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydrogen Abstraction ◽

Functional Theory ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

Download Full-text

Hydrogen radical and hydroxyl radical hydrogen abstraction reaction from formyl fluoride studied with hybrid density functional theory methods

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00083-9 ◽

1998 ◽

Vol 434 (1-3) ◽

pp. 53-58 ◽

Author(s):

Branko S Jursic

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Density Functional ◽

Hydrogen Abstraction ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Radical ◽

Hydrogen Abstraction Reaction ◽

Hybrid Density Functional

Download Full-text

Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical

Theoretical Chemistry Accounts ◽

10.1007/s00214-006-0166-5 ◽

2006 ◽

Vol 117 (3) ◽

pp. 383-395 ◽

Author(s):

Titus V. Albu ◽

Saravanan Swaminathan

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Density Functional ◽

Hydrogen Abstraction ◽

Hybrid Density Functional Theory ◽

Reaction Parameter ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction ◽

Hybrid Density Functional

Download Full-text

Corrigendum to: ‘Kinetic study of the hydrogen abstraction reaction H2O2+ H → H2+ HO2 by ab initio and density functional theory calculations’ [J. Mol. Struct. (THEOCHEM) 758 (2006) 53–60]

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.01.036 ◽

2012 ◽

Vol 984 ◽

pp. 148

Author(s):

Y. Tarchouna ◽

M. Bahri ◽

N. Jaïdane ◽

Z. Ben Lakhdar

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Kinetic Study ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

Download Full-text

High-level ab initio and density functional theory study on reaction path and rate constant of the hydrogen abstraction reaction SiH 2 Cl 2 +H→SiHCl 2 +H 2

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00826-5 ◽

2001 ◽

Vol 543 (1-3) ◽

pp. 11-21 ◽

Author(s):

Xin Yu ◽

Shen-Min Li ◽

Zhen-Feng Xu ◽

Ze-Sheng Li ◽

Chia-Chung Sun

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Reaction Path ◽

Hydrogen Abstraction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

Download Full-text

Hybrid Density Functional Theory with Specific Reaction Parameter: Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical

The Journal of Physical Chemistry A ◽

10.1021/jp0615454 ◽

2006 ◽

Vol 110 (24) ◽

pp. 7663-7671 ◽

Author(s):

Titus V. Albu ◽

Saravanan Swaminathan

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Density Functional ◽

Hydrogen Abstraction ◽

Hybrid Density Functional Theory ◽

Reaction Parameter ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction ◽

Hybrid Density Functional

Download Full-text

Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of difluoromethane by the hydroxyl radical

Journal of Molecular Modeling ◽

10.1007/s00894-007-0235-2 ◽

2007 ◽

Vol 13 (11) ◽

pp. 1109-1121 ◽

Author(s):

Titus V. Albu ◽

Saravanan Swaminathan

Keyword(s):

Density Functional Theory ◽

Hydroxyl Radical ◽

Density Functional ◽

Hydrogen Abstraction ◽

Hybrid Density Functional Theory ◽

Reaction Parameter ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction ◽

Hybrid Density Functional

Download Full-text

Theoretical Investigation of the Hydrogen Abstraction Reaction of the OH Radical with CH3CHF2(HFC152-a): A Dual Level Direct Density Functional Theory Dynamics Study

The Journal of Physical Chemistry A ◽

10.1021/jp0524173 ◽

2005 ◽

Vol 109 (36) ◽

pp. 8158-8167 ◽

Author(s):

Mahdi Taghikhani ◽

G. A. Parsafar ◽

Hassan Sabzyan

Keyword(s):

Density Functional Theory ◽

Theoretical Investigation ◽

Density Functional ◽

Hydrogen Abstraction ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

Download Full-text

Kinetic study of the hydrogen abstraction reaction H2O2+H→H2+HO2 by ab initio and density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.10.003 ◽

2006 ◽

Vol 758 (1) ◽

pp. 53-60 ◽

Author(s):

Y. Tarchouna ◽

M. Bahri ◽

N. Jaïdane ◽

Z. Ben Lakhdar

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Kinetic Study ◽

Density Functional ◽

Hydrogen Abstraction ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

Download Full-text

Exploring the potential energy surface of the hydrogen abstraction reaction from hydrochloric acid with hydrogen and methyl radicals using ab initio and density functional theory methods. An example of a polar radical hydrogen abstraction reaction

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01317-6 ◽

1997 ◽

Vol 264 (1-2) ◽

pp. 113-119 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Hydrochloric Acid ◽

Potential Energy ◽

Density Functional ◽

Energy Surface ◽

Hydrogen Abstraction ◽

Methyl Radicals ◽

Functional Theory ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

Download Full-text

Density functional theory direct dynamics studies on the hydrogen abstraction reactions of SiHCl3+H→SiCl3+H2 and SiH3Cl+H→SiH2Cl+H2

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00569-3 ◽

2001 ◽

Vol 571 (1-3) ◽

pp. 71-82 ◽

Author(s):

Xin Yu ◽

Shen-Min Li ◽

Zhen-Feng Xu ◽

Ze-Sheng Li ◽

Chia-Chung Sun

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydrogen Abstraction ◽

Functional Theory ◽

Direct Dynamics

Download Full-text