Quantum Chemistry Study on Reaction Mechanism of CH3CH2F with O(3P)

冯丽霞

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Quantum Chemistry Study on Reaction Mechanism of CH₃CH₂F with O(³P)

更新时间：2026-09-14

- Quantum Chemistry Study on Reaction Mechanism of CH₃CH₂F with O(³P)
- CH_3CH_2F与O(~3P)反应机理的量子化学研究
- Vol. 33, Issue 2, Pages: 168-173(2012)
- 作者机构：
  
  太原师范学院化学系
- 作者简介：
- 基金信息：
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- Published：2012
- 稿件说明：
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冯丽霞. Quantum Chemistry Study on Reaction Mechanism of CH₃CH₂F with O(³P)[J]. 2012, 33(2): 168-173.
DOI：

冯丽霞. Quantum Chemistry Study on Reaction Mechanism of CH₃CH₂F with O(³P)[J]. 2012, 33(2): 168-173. DOI：

摘要

用量子化学从头算MP2(full)/6-311G(d

p)方法研究了CH3CH2F与O(3P)反应的反应机理.在QCISD(T)/6-311++G(d

p)水平上精确计算了各反应物种的能量.结果表明:CH3CH2F与O(3P)反应共存在4类反应9个反应通道

分别为抽提氢反应

消氢反应

碳碳键断裂反应和消氟化氢反应

抽提氢反应为主反应通道.

Abstract

Ab initio calculation MP2(full)/6-311G(d

p) is employed to study the reaction mechanism of CH3CH2F with O(3P).The single-point energies are further calculated at the QCISD(T)/6-311++G(d

p) level.It is shown that the reaction owns four types of reactions including nine reaction channels.They are the hydrogen Abstraction reaction

the hydrogen elimination reaction

the C-C breakage reaction and the HF elimination reaction.The hydrogen Abstraction reaction is the dominant channel.

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references

Houghton J T,Meria Filho L G.Climmate Change1995:The Science of Climate Change[M].England:Cambridge University Press,1996.

Wang W L,Feng L X,Wang W N,et al.Directdynamics study on the hydrogen abstraction reactionof CH3CH2F with O(3P)[J].Journal of MolecularStructure:Theochem,2006,764:53-59.

Frisch M J.Gaussian 03[C].Pittsburgh PA:Gaussian Incorporation,2003.

Hellwege K H,Hellwege A M.Landolt-Bornstein:Group II:Atomic and Molecular Physics Volume 7:Structure Data of Free Polyatomic Molecules[M].Berlin:Springer-Verlag,1976.

Chase Jr M W.NIST-JANAF ThemochemicalTables,Monograph 9[M].J.Phys.Chem.Ref.Data.,1998.

Chase M W.JANAF Thermochemical Tables[M].Washington DC:American Chemical Society,1986.

Huber K P.Molecular Spectra and MolecularStructure IV,Constants of Diatomic Molecules[M].New York:Van Nostrand Reinhold Co,1979.

Chen S S,Rodger A S,Chao J,et al.Ideal gasthermodynamic properties of six fluoroethanes[J].J.Phys.Chem.Ref.Data,1975,4(2):441-456.

Zachariah M R,Westmoreland P R,Burgess D R Jr,et al.BAC-MP4 predictions of thermochemical datafor C1and C2stable and radical hydrofluorocarbons andoxidized hydrofluorocarbons[J].J.Phys.Chem.,1996,100:8737-8747.

Luo Y R.Heats of formation of alkyl fluorides[J].J.Phys.Chem.A,1997,101:3042-3044.

Miyokawa K,Ozaki S,Yano T.Kinetics of thephotobromination of fluoroethane.Estimate of theC-H bond dissociation energies and the heats offormation of the CH3CHF and CH2CH2F radicals[J].Bull.Chem.Soc.Jpn.,1996,69:869-873.

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