THEORETICAL STUDY OF ELECTRONIC SPECTRA AND PHOTOPHYSICS OF URACIL DERIVATIVES*
- 31 July 1990
- journal article
- research article
- Published by Wiley in Photochemistry and Photobiology
- Vol. 52 (2) , 361-374
- https://doi.org/10.1111/j.1751-1097.1990.tb04192.x
Abstract
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 (.pi..pi.*) 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.This publication has 32 references indexed in Scilit:
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