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.
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页码：134 / 137
页数：4
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