Substituent effects on the stability of para substituted benzyl radicals

被引：20

作者：

Singh, Nakul K. ^{[1
]}

Popelier, Paul L. A. ^{[1
]}

O'Malley, Patrick J. ^{[1
]}

机构：

[1] Univ Manchester, Sch Chem, Manchester M60 1QD, Lancs, England

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 426卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2006.06.008

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：

New radical constants based on the sigma dot (sigma(x)) scale have been calculated for six new para substituents; N(CH3)(2), CHO, NH2, NO2, COOH and OH, of toluene using density functional based electronic structure methods. Calculated radical constants show excellent agreement with available experimental values. The study also clearly demonstrates that the calculated bond dissociation enthalpy (BDE) of para substituted toluenes depends solely on radical stabilisation. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：219 / 221

页数：3

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