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Theoretical studies on the mechanisms and dynamics of OH radical with (CH3)3COOH and (CH3)2CHOOH.

Authors
  • Ren, He
  • Zhang, Lingling
  • Wang, Rongshun
  • Pan, Xiumei
Type
Published Article
Journal
The Journal of Physical Chemistry A
Publisher
American Chemical Society
Publication Date
Nov 08, 2012
Volume
116
Issue
44
Pages
10647–10655
Identifiers
DOI: 10.1021/jp3064905
PMID: 23075201
Source
Medline
License
Unknown

Abstract

A dual-level direct dynamic method is employed to study the reaction mechanism of hydroxyl radical with (CH(3))(3)COOH and (CH(3))(2)CHOOH. Eight hydrogen abstraction channels are found for title reactions. The energy paths are optimized at the BH&H-HLYP/6-311G(d,p) level, and the energy profiles are further refined by interpolated single-point energies method at the CCSD(T) and QCISD(T) theories. Rate coefficients for the reactions of the OH with (CH(3))(3)COOH/(CH(3))(2)CHOOH are computed by the canonical variational transition-state theory with the small-curvature tunneling correction between 200 and 2000 K. The Arrhenius expressions k(1) (T) = 1.49 × 10(-26) T(4.71) exp(1981.92/T) and k(2) (T) = 1.58 × 10(-20) T(3.32) exp(210.59/T) over 200-2000 K are obtained.

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