Mode-Specific S(N)2 Reaction Dynamics
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 quant...
Elmentve itt :
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2016
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| Sorozat: | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
7 No. 17 |
| doi: | 10.1021/acs.jpclett.6b01457 |
| mtmt: | 3119119 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/17922 |
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| 100 | 1 | |a Wang Yan | |
| 245 | 1 | 0 | |a Mode-Specific S(N)2 Reaction Dynamics |h [elektronikus dokumentum] / |c Wang Yan |
| 260 | |c 2016 | ||
| 300 | |a 3322-3327 | ||
| 490 | 0 | |a JOURNAL OF PHYSICAL CHEMISTRY LETTERS |v 7 No. 17 | |
| 520 | 3 | |a 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. | |
| 700 | 0 | 1 | |a Song Hongwei |e aut |
| 700 | 0 | 1 | |a Szabó István |e aut |
| 700 | 0 | 1 | |a Czakó Gábor |e aut |
| 700 | 0 | 1 | |a Guo Hua |e aut |
| 700 | 0 | 1 | |a Yang Minghui |e aut |
| 856 | 4 | 0 | |u http://publicatio.bibl.u-szeged.hu/17922/1/JPCL_7_3322_2016.pdf |z Dokumentum-elérés |