AM1, PM3, AND MNDO CALCULATIONS OF RADICAL FORMATION ENERGIES IN THE GAS-PHASE AND IN SOLUTION

被引：29

作者：

KARELSON, M

KATRITZKY, AR

ZERNER, MC

机构：

[1] UNIV FLORIDA,DEPT CHEM,GAINESVILLE,FL 32611

[2] UNIV FLORIDA,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1991年 / 56卷 / 01期

关键词：

D O I：

10.1021/jo00001a027

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The results of the quantum-chemical calculations of radical formation energies from simple organic molecules in gas phase and in dielectric polarizable medium using AM1 and MNDO Hamiltonians with original MNDO and recent MNDO-PM3 parametrizations in combination with self-consistent reaction field procedure are in satisfactory quantitative agreement with experimental data. A solvent-assisted merostabilization effect is observed only in the case of captodative radicals.

引用

页码：134 / 137

页数：4

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