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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 1, Number 2
BKCSDE 1(2)
February 20, 1980 

 
Title
Theoretical Studies on the Photo-Skinsensitizing Psoralens (Ⅰ)
Author
Ja Hong Kim, Sang Chul Shim
Keywords
Abstract
The electronic structure of photo-skinsensitizing psoralens has been investigated by the FMO method. On the basis of theoretical calculations, optimum value of indices (Ft=0.33) has been proposed which corresponds to the sum of frontier electron density. The results indicate that this index is closely correlated with photo-skinsensitizing carcinogenic activity. The formations of molecular complexes between DNA and photo-skinsensitizing carcinogens is discussed in terms of charge transfer interactions.
Page
71 - 73
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