AN EXTENDED SEMIEMPIRICAL MOLECULAR-ORBITAL STUDY OF THE PI-PI-STAR EXCITED-STATES OF NUCLEIC-ACID BASES

被引：46

作者：

CALLIS, PR

机构：

[1] Department of Chemistry, Montana State University, Bozeman, Montana

来源：

PHOTOCHEMISTRY AND PHOTOBIOLOGY | 1986年 / 44卷 / 03期

关键词：

D O I：

10.1111/j.1751-1097.1986.tb04670.x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Spectroscopic CNDO/S and INDO/S calculations of the * spectra of the nucleic acid bases uracil, cytosine, adenine and guanine were performed. Oscillator strengths, polarizations and transition densities are displayed for transitions to 140 nm using several parameter sets and demonstrating the effect of doubly excited configurations. Inclusion of near‐neighbor off‐diagonal transition density elements greatly assists in making state correlations and assignments. Interesting effects regarding electron repulsion parameterization are noted. The results are compared with recently reported experimental results and several serious points of disagreement are noted. Copyright © 1986, Wiley Blackwell. All rights reserved

引用

页码：315 / 332

页数：18

共 32 条

[1]

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