FRAGMENTATION MODES IN PMO ANALYSES

被引：4

作者：

BERNARDI, F ^{[1
]}

BOTTONI, A ^{[1
]}

机构：

[1] UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195

来源：

THEORETICA CHIMICA ACTA | 1979年 / 53卷 / 03期

关键词：

Disubstituted alkenes; Perturbational MO analyses; fragmentation modes in ∼;

D O I：

10.1007/BF00550281

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：

The molecular species 1,1- and 1,2-disubstituted alkenes have been used as model systems for a comparative discussion of the results obtained with quantitative orbital analyses using different fragmentation modes. It is shown that when indices of the overall energy effects are used, the results of a quantitative orbital analysis are independent of the chosen fragmentation mode. On the other hand, the results of such analysis can depend on the fragmentation mode when indices of partial energy effects are used. © 1979 Springer-Verlag.

引用

页码：269 / 278

页数：10

共 10 条

[1] QUANTITATIVE NON-EMPIRICAL ESTIMATES OF EFFECTS OF ORBITAL INTERACTIONS - APPLICATIONS TO DIFLUOROETHYLENES [J].