THEORETICAL-STUDY OF ELECTRONIC-SPECTRA AND PHOTOPHYSICS OF URACIL DERIVATIVES

被引：16

作者：

BARALDI, I ^{[1
]}

BRUNI, MC ^{[1
]}

COSTI, MP ^{[1
]}

PECORARI, P ^{[1
]}

机构：

[1] UNIV MODENA,DIPARTIMENTO SCI FARMACEUT,I-41100 MODENA,ITALY

来源：

PHOTOCHEMISTRY AND PHOTOBIOLOGY | 1990年 / 52卷 / 02期

关键词：

D O I：

10.1111/j.1751-1097.1990.tb04192.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：

The changes that the UV absorption spectrum and the photophysics of uracil undergo under hydrogen substitution or deprotonation, were studied theoretically within the CS‐INDO/CI scheme. First of all this method was tested on uracil. It was then used for the calculation of the electronic structure of excited states (Sn, Tn) of a large number of uracil derivatives (1‐, 3‐ and 5‐methyluracil; 1,3‐, 1,5‐ and 3,5‐dimethyluracil; 5‐fluoro‐ and 5‐chlorouracil), including some anions (1‐ and 3‐methyluracil anion). The excited states were obtained in the singly‐excited configuration interaction approximation (S‐CI) and the correlation effects on (ππ*) states were studied by including the most important doubly‐ and triply‐excited configurations in the CI. The S‐CI wavefunctions were used for the calculation of the most important electronic matrix elements for spin‐orbit coupling. The photophysics of these compounds is discussed using Jablonski diagrams. Copyright © 1990, Wiley Blackwell. All rights reserved

引用

页码：361 / 374

页数：14

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