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Direct dynamic study on the hydrogen abstraction reaction CH3CN + OH → CH2CN + H2O

✍ Scribed by Qian-Shu Li; Chao Yang Wang

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
115 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The reaction of acetonitrile with hydroxyl has been studied using the direct ab initio dynamics methods. The geometries, vibrational frequencies of the stationary points, as well as the minimum energy paths were computed at the BHandHLYP and MP2 levels of theory with the 6‐311G(d, p) basis set. The energies were further refined at the PMP4/6‐311+G(2df, 2pd) and QCISD(T)/6‐311+G(2df, 2pd) levels of theory based on the structures optimized at BHandHLYP/6‐311G(d, p) and MP2/6‐311G(d, p) levels of theory. The Polyrate 8.2 program was employed to predict the thermal rate constants using the canonical variational transition state theory incorporating a small‐curvature tunneling correction. The computed rate constants are in good agreement with the available experimental data. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 251–257, 2004

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