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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 13, Number 2
BKCSDE 13(2)
February 20, 1992 

Theoretical Studies on the Photochemical Reaction of Psoralen with Purine and Pyrimidine Base
Ja Hong Kim*, Sung Ho Sohn
The spectroscopic studies of the 5,7-dimethoxycoumarin(5,7-DMC) and 4,5',8-trimethylpsoralen(TMP) and the conformational stability of 5,7-DMC-thymidine, 4,5',8-TMP-thymine were carried out by the CNDO/S and molecular mechanics calculation. Theoretical transition energies and direction of polarizations calculated by the CNDO/S method have been used for the interpretation of the observed results. The calculated absorption spectra of 5,7-DMC are qualitatively similar to experimental ones with their characteristic visible bands. MM2 force field calculation on the possible C4-cyclophotoadducts formed between 5,7-DMC and thymidine through a cycloaddition. of C3, C4 bond of 5,6-DMC to C5, C6 bond of thymidine showed the most stable photocycloadduct to have the anti-head to tail configuration. The major photoadduct of 4,5',8-TMP-thymine has the cis-anti configuration.
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