HOMOLYTIC BOND-DISSOCIATION IN PEROXIDES, PEROXYACIDS, PEROXYESTERS AND RELATED RADICALS - AB-INITIO MO CALCULATIONS

被引：27

作者：

BENASSI, R

TADDEI, E

机构：

[1] Dipertimento di Chimica, Univesità, Via Campi 183

来源：

TETRAHEDRON | 1994年 / 50卷 / 16期

关键词：

D O I：

10.1016/S0040-4020(01)85017-1

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Homolytic dissociation energies for different cleavage paths in a number of peroxides, peroxyacids and peroxyesters and in the radicals formed from these molecules, were calculated from the total MO ab-initio molecular energies of the chemical species involved in the bond cleavage reactions and compared with experimental values, where known.

引用

页码：4795 / 4810

页数：16

共 32 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2] CONFORMATIONAL PROPERTIES AND HOMOLYTIC BOND-CLEAVAGE OF ORGANIC PEROXIDES .1. AN EMPIRICAL-APPROACH BASED UPON MOLECULAR MECHANICS AND ABINITIO CALCULATIONS [J].