Rate constants calculation of hydrogen abstraction reactions CH3CHBr+HBr and CH3CBr2+HBr

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	Rate constants calculation of hydrogen abstraction reactions CH3CHBr+HBr and CH3CBr2+HBr
	Wang, Li 1; Zhao, Jianxiang 1; He, Hongqing2 ; Zhang, Jinglai 1
刊名	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
	2013-04-05
卷号	113 期号:7 页码:997-1002
关键词	rate constants DFT CH3CHBr CH3CBr2
英文摘要	Dual-level direct dynamics method is used to study the kinetic properties of the hydrogen abstraction reactions of CH3CHBr + HBr CH3CH2Br + Br (R1) and CH3CBr2 + HBr CH3CHBr2 + Br (R2). Optimized geometries and frequencies of all the stationary points and extra points along the minimum-energy path are obtained at the MPW1K/6-311+G(d,p), MPW1K/ma-TZVP, and BMK/6-311+G(d,p) levels. Two complexes with energies less than that of the reactants are located in the entrance of each reaction at the MPW1K/6-311+G(d,p) and MPW1K/ma-TZVP levels, respectively. The energy profiles are further refined with the interpolated single-point energies method at the G2M(RCC5)//MPW1K/6-311+G(d,p) level of theory. By the improved canonical variational transition-state theory with the small-curvature tunneling correction (SCT), the rate constants are evaluated over a wide temperature range of 2002000 K. Our calculations have shown that the radical reactivity decreases from CH3CHBr to CH3CBr2. Finally, the total rate constants are fitted by two modified Arrhenius expression. (c) 2012 Wiley Periodicals, Inc.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Mathematics ; Physics
关键词[WOS]	TRANSITION-STATE THEORY ; DYNAMICS ; GEOMETRIES ; KINETICS ; PATH
收录类别	SCI
语种	英语
WOS记录号	WOS:000315297500014
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/880]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Henan Univ, Inst Environm & Analyt Sci, Coll Chem & Chem Engn, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Li,Zhao, Jianxiang,He, Hongqing,et al. Rate constants calculation of hydrogen abstraction reactions CH3CHBr+HBr and CH3CBr2+HBr[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2013,113(7):997-1002.
APA	Wang, Li,Zhao, Jianxiang,He, Hongqing,&Zhang, Jinglai.(2013).Rate constants calculation of hydrogen abstraction reactions CH3CHBr+HBr and CH3CBr2+HBr.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,113(7),997-1002.
MLA	Wang, Li,et al."Rate constants calculation of hydrogen abstraction reactions CH3CHBr+HBr and CH3CBr2+HBr".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 113.7(2013):997-1002.