ORGANIC QUANTUM CHEMISTRY .19. CALCULATION OF ELECTRONIC SPECTRA OF UNSATURATED KETONES

被引：32

作者：

ALLINGER, NL

STUART, TW

TAI, JC

机构：

[1] Department of Chemistry, Wayne State University, Detroit

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1968年 / 90卷 / 11期

关键词：

D O I：

10.1021/ja01013a015

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ultraviolet spectra of a number of saturated and unsaturated aldehydes and ketones having various types of alkyl substitution patterns have been calculated using a modified Pariser-Parr method which allows for the inductive effect of the alkyl groups by a variable electronegativity approach. All singly and doubly excited configurations are included in the configuration interaction treatment. The agreement with experiment for π→π* transitions is good, but various problems are encountered and discussed with n→π* excitations. © 1968, American Chemical Society. All rights reserved.

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页码：2809 / +

页数：1

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