PPP-MO CALCULATIONS PREDICT SPECTRA OF QUINONE AND IMIDE ANION RADICALS

被引：16

作者：

LIBERKO, CA ^{[1
]}

RAK, SF ^{[1
]}

MILLER, LL ^{[1
]}

机构：

[1] UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1992年 / 57卷 / 05期

关键词：

D O I：

10.1021/jo00031a015

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

PPP-MO calculations were used to calculate the electronic structure of quinone and imide anion radicals, including diquinones, diimides, and N-cyanoimine derivatives of quinones. The results were used to correlate electronic excitation spectra which extend from 400 to 1600 nm, ESR spectra, and electrochemical reduction potentials. Comparison with ab initio calculations is made.

引用

页码：1379 / 1383

页数：5

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