Mode-Specific S(N)2 Reaction Dynamics

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	Mode-Specific S(N)2 Reaction Dynamics
	Wang, Yan 1,2; Song, Hongwei 1; Szabo, Istvan 3; Czako, Gabor 3; Guo, Hua 4; Yang, Minghui 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2016-09-01
卷号	7 期号:17 页码:3322-3327
英文摘要	Despite its importance in chemistry, the microscopic dynamics of bimolecular nucleophilic substitution (S(N)2) reactions is still not completely elucidated. In this publication, the dynamics of a prototypical S(N)2 reaction (F- + CH3CL -> CH3F + Cl-) is investigated using a high-dimensional quantum mechanical model on an accurate potential energy surface (PES) and further analyzed by quasi-classical trajectories on the same PES. While the indirect mechanism dominates at low collision energies, the direct mechanism makes a significant contribution. The reactivity is found to depend on the specific reactant vibrational mode excitation. The mode specificity, which is more prevalent in the direct reaction, is rationalized by a transition-state-based model.
WOS标题词	Science & Technology ; Physical Sciences ; Technology
类目[WOS]	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
关键词[WOS]	NUCLEOPHILIC DISPLACEMENT-REACTIONS ; POTENTIAL-ENERGY SURFACES ; GAS-PHASE REACTIONS ; AB-INITIO ; QUANTUM SCATTERING ; VIBRATIONAL-EXCITATION ; 4-DIMENSIONAL QUANTUM ; SUBSTITUTION DYNAMICS ; BIMOLECULAR REACTIONS ; ATOMISTIC MECHANISMS
收录类别	SCI
语种	英语
WOS记录号	WOS:000382603300005
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/9576]
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.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Key Lab Magnet Resonance Biol Syst, Natl Ctr Magnet Resonance Wuhan,Wuhan Inst Phys &, Wuhan 430071, Peoples R China 2.Hubei Univ Nationalities, Sch Chem & Environm Engn, Enshi 445000, Peoples R China 3.Univ Szeged, Inst Chem, Dept Phys Chem & Mat Sci, Rerrich Bela Ter 1, H-6720 Szeged, Hungary 4.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
推荐引用方式 GB/T 7714	Wang, Yan,Song, Hongwei,Szabo, Istvan,et al. Mode-Specific S(N)2 Reaction Dynamics[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2016,7(17):3322-3327.
APA	Wang, Yan,Song, Hongwei,Szabo, Istvan,Czako, Gabor,Guo, Hua,&Yang, Minghui.(2016).Mode-Specific S(N)2 Reaction Dynamics.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,7(17),3322-3327.
MLA	Wang, Yan,et al."Mode-Specific S(N)2 Reaction Dynamics".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7.17(2016):3322-3327.