Ab initio and RRKM calculations of o-benzyne pyrolysis

被引：25

作者：

Deng, WQ ^{[1
]}

Han, KL ^{[1
]}

Zhan, JP ^{[1
]}

He, GZ ^{[1
]}

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 288卷 / 01期

关键词：

D O I：

10.1016/S0009-2614(98)00258-9

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：

Recently, a new mechanism has been provided in the phenyl pyrolysis, that is, the phenyl dissociation favours the benzyne channel by losing an H atom [H. Wang, M. Frenklach, J. Phys. Chem., 98 (1994) 11465]. In this Letter, the dissociation of o-benzyne has been investigated by means of ab initio theory. The geometries and structures of o-benzyne with its pyrolysis products C4H2, C2H2 and also the transition state were optimized at the UHF/6-31G* level. The single point energies were refined by B3LYP/6-31G* calculations. The unimolecular rate constants for o-benzyne pyrolysis in different pressures were calculated by the Rice-Ramsperger-Kassel-Marcus (RRKM) method. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：33 / 36

页数：4

共 18 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].