Ab Initio and DFT Direct Dynamics Studies on the Reaction Path and Rate Constant of the Hydrogen Abstraction Reaction:  SiH3F + H → SiH2F + H2

Shen-Min Li; Xin Yu; Zhen-Feng Xu; Ze-Sheng Li; Chia-Chung Sun

doi:10.1021/jp003460n

Ab Initio and DFT Direct Dynamics Studies on the Reaction Path and Rate Constant of the Hydrogen Abstraction Reaction: SiH3F + H → SiH2F + H2

The Journal of Physical Chemistry A ◽

10.1021/jp003460n ◽

2001 ◽

Vol 105 (16) ◽

pp. 3967-3972 ◽

Cited By ~ 7

Author(s):

Shen-Min Li ◽

Xin Yu ◽

Zhen-Feng Xu ◽

Ze-Sheng Li ◽

Chia-Chung Sun

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Reaction Path ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction ◽

Ab Initio And Dft

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The Reaction Path and Variational Rate Constant of the Hydrogen Abstraction Reaction CH2O＋O[3P]→CHO＋OH

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb20020513 ◽

2002 ◽

Vol 18 (05) ◽

pp. 446-450

Author(s):

Li Hui-Ying ◽

◽

Feng Wen-Lin ◽

Ji Yong-Qiang ◽

...

Keyword(s):

Rate Constant ◽

Reaction Path ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Ab initio and direct dynamics study on the hydrogen abstraction reaction C 2 H 3 + CH 3 CHO

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.11.018 ◽

2016 ◽

Vol 1075 ◽

pp. 63-69 ◽

Cited By ~ 2

Author(s):

Chaoxu Chen ◽

Jinou Song ◽

Chonglin Song ◽

Gang Lv ◽

Zhijun Li

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Ab initio and direct dynamics study on the hydrogen abstraction reaction C2H3+HCHO

Chemical Physics ◽

10.1016/j.chemphys.2004.07.015 ◽

2004 ◽

Vol 306 (1-3) ◽

pp. 51-56 ◽

Cited By ~ 4

Author(s):

Yue Zhang ◽

Shaowen Zhang ◽

Qian Shu Li

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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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 ◽

Cited By ~ 1

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 ◽

High Level ◽

Hydrogen Abstraction Reaction

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Direct ab initio dynamics studies of hydrogen abstraction reaction: F+CH3CN→HF+CH2CN

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.03.006 ◽

2004 ◽

Vol 676 (1-3) ◽

pp. 105-108 ◽

Cited By ~ 2

Author(s):

Kemei Pei ◽

Haiyang Li

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Theoretical Investigation of the Hydrogen Abstraction Reaction of the OH Radical with CH2FCH2F (HFC-152): A Dual-Level Direct Dynamics Study

The Journal of Physical Chemistry A ◽

10.1021/jp072403s ◽

2007 ◽

Vol 111 (33) ◽

pp. 8095-8103 ◽

Cited By ~ 10

Author(s):

Mahdi Taghikhani ◽

G. A. Parsafar

Keyword(s):

Theoretical Investigation ◽

Hydrogen Abstraction ◽

Oh Radical ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction reaction Cl + HC(O)F → HCl + CFO

Physical Chemistry Chemical Physics ◽

10.1039/b200472k ◽

2002 ◽

Vol 4 (13) ◽

pp. 2927-2931 ◽

Cited By ~ 3

Author(s):

Jia-yan Wu ◽

Jing-yao Liu ◽

Ze-sheng Li ◽

Xu-ri Huang ◽

Chia-chung Sun

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Reaction Rates ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl + Cl → CF3CHCl + HCl

International Journal of Chemical Kinetics ◽

10.1002/kin.20709 ◽

2012 ◽

Vol 44 (10) ◽

pp. 661-667 ◽

Cited By ~ 4

Author(s):

Yuan Zhao ◽

Hongqing He ◽

Jinglai Zhang ◽

Li Wang

Keyword(s):

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Direct ab initio dynamics studies of hydrogen abstraction reaction: Cl+CH3CN→HCl+CH2CN

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.02.017 ◽

2004 ◽

Vol 677 (1-3) ◽

pp. 67-71 ◽

Cited By ~ 2

Author(s):

Kemei Pei ◽

Haiyang Li

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule

Theoretical Chemistry Accounts ◽

10.1007/s00214-010-0822-7 ◽

2010 ◽

Vol 128 (2) ◽

pp. 207-213

Author(s):

Hiroto Tachikawa ◽

Hiroshi Kawabata

Keyword(s):

Triplet State ◽

Ab Initio ◽

Hydrogen Abstraction ◽

Methanol Molecule ◽

Abstraction Reaction ◽

Ab Initio Md ◽

Hydrogen Abstraction Reaction

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