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Mode-Specific S(N)2 Reaction Dynamics
Wang, Yan1,2; Song, Hongwei1; Szabo, Istvan3; Czako, Gabor3; Guo, Hua4; Yang, Minghui1
2016-09-01
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume7Issue:17Pages:3322-3327
SubtypeArticle
AbstractDespite 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 HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1021/acs.jpclett.6b01457
WOS KeywordNUCLEOPHILIC DISPLACEMENT-REACTIONS ; POTENTIAL-ENERGY SURFACES ; GAS-PHASE REACTIONS ; AB-INITIO ; QUANTUM SCATTERING ; VIBRATIONAL-EXCITATION ; 4-DIMENSIONAL QUANTUM ; SUBSTITUTION DYNAMICS ; BIMOLECULAR REACTIONS ; ATOMISTIC MECHANISMS
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000382603300005
Citation statistics
Cited Times:33[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.wipm.ac.cn/handle/112942/9586
Collection理论与交叉研究部
Affiliation1.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
Recommended Citation
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.
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