Theoretical study of OH addition reaction to toluene

被引：100

作者：

Suh, I

Zhang, D

Zhang, RY ^{[1
]}

Molina, LT

Molina, MJ

机构：

[1] Texas A&M Univ, Dept Atmospher Sci, College Stn, TX 77843 USA

[2] MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA

[3] MIT, Dept Chem, Cambridge, MA 02139 USA

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 364卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(02)01364-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory (DFT) and ab initic, multiconfigurational calculations have been performed to investigate the OH-toluene reaction. The applicability of DFT and ab initio theories to the OH-toluene reaction system is evaluated. The results reveal that the DFT method produces activation and reaction energies and rate constants of the OH-toluene reaction in good agreement with the experimental values. We predict the branching ratios of OH addition to ortho, para, meta, and ipso positions to be 0.52, 0.34, 0.11, and 0.03, respectively, significantly different from a recent theoretical study of the same reaction system. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：454 / 462

页数：9

共 22 条

[1]

AKINSON R, 1994, J PHYS CHEM REF DATA, V2, P1

[2] Mechanism of atmospheric photooxidation of aromatics: A theoretical study [J].