Theoretical Modeling of the Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical†

Pei-Yin Lien; Ru-Min You; Wei-Ping Hu

doi:10.1021/jp003260b

Theoretical Modeling of the Hydrogen Abstraction Reaction of Fluoromethane by the Hydroxyl Radical†

The Journal of Physical Chemistry A ◽

10.1021/jp003260b ◽

2001 ◽

Vol 105 (11) ◽

pp. 2391-2400 ◽

Cited By ~ 8

Author(s):

Pei-Yin Lien ◽

Ru-Min You ◽

Wei-Ping Hu

Keyword(s):

Hydroxyl Radical ◽

Hydrogen Abstraction ◽

Theoretical Modeling ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Extension of Structure–Reactivity Correlations for the Hydrogen Abstraction Reaction by Bromine Atom and Comparison to Chlorine Atom and Hydroxyl Radical

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b10989 ◽

2016 ◽

Vol 120 (2) ◽

pp. 183-190 ◽

Cited By ~ 3

Author(s):

Marvin L. Poutsma

Keyword(s):

Hydroxyl Radical ◽

Chlorine Atom ◽

Bromine Atom ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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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 ◽

Cited By ~ 6

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

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Direct Dynamics Study of the Hydrogen-Abstraction Reaction of 1,1,2,2,3-Fluorinated Propane with the Hydroxyl Radical

The Journal of Physical Chemistry A ◽

10.1021/jp077611z ◽

2008 ◽

Vol 112 (18) ◽

pp. 4176-4185 ◽

Cited By ~ 8

Author(s):

Hong Gao ◽

Ying Wang ◽

Jing-yao Liu ◽

Lei Yang ◽

Ze-sheng Li ◽

...

Keyword(s):

Hydroxyl Radical ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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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 ◽

Cited By ~ 6

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

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Extension of Structure–Reactivity Correlations for the Hydrogen Abstraction Reaction to the Methyl Radical and Comparison to the Chlorine Atom, Bromine Atom, and Hydroxyl Radical

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b04357 ◽

2016 ◽

Vol 120 (26) ◽

pp. 4447-4454

Author(s):

Marvin L. Poutsma

Keyword(s):

Hydroxyl Radical ◽

Chlorine Atom ◽

Bromine Atom ◽

Hydrogen Abstraction ◽

Methyl Radical ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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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 ◽

Cited By ~ 9

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

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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 ◽

Cited By ~ 1

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

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Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical

Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1699-2 ◽

2015 ◽

Vol 134 (8) ◽

Cited By ~ 3

Author(s):

Hong Gao ◽

Miaomiao Wang ◽

Tongyin Jin ◽

Jian Shi ◽

Xiaojun Yao ◽

...

Keyword(s):

Hydroxyl Radical ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Evolution of Structure–Reactivity Correlations for the Hydrogen Abstraction Reaction by Hydroxyl Radical and Comparison with That by Chlorine Atom

The Journal of Physical Chemistry A ◽

10.1021/jp404749z ◽

2013 ◽

Vol 117 (30) ◽

pp. 6433-6449 ◽

Cited By ~ 6

Author(s):

Marvin L. Poutsma

Keyword(s):

Hydroxyl Radical ◽

Chlorine Atom ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Evolution Of Structure ◽

Hydrogen Abstraction Reaction

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A Molecular Orbital Study of the Electrophilicity of Hydroxyl Radical in Hydrogen Abstraction Reaction

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.51.1917 ◽

1978 ◽

Vol 51 (7) ◽

pp. 1917-1922 ◽

Cited By ~ 9

Author(s):

Hiroyuki Shinohara ◽

Akira Imamura ◽

Takahiro Masuda ◽

Masaharu Kondo

Keyword(s):

Hydroxyl Radical ◽

Molecular Orbital ◽

Hydrogen Abstraction ◽

Molecular Orbital Study ◽

Orbital Study ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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