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KMID : 1059519940380060405
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Journal of the Korean Chemical Society
1994 Volume.38 No. 6 p.405 ~ p.410
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Theoretical Studies on the Photochemical Reaction of Psoralen Derivatives (Ⅲ) Photoadducts of Methylpsoralen and Hydroxypsoralen with Thymine
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Kim Ja-Hong
Sohn Sung-Ho
Yang Kee-Soo
Park Byung-Seo
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Abstract
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Molecular orbital calculations suggest that an interaction between the psoralen derivatives of excite state and the thymine of ground state is dicussed in terms of their differing abilities to molecular complex. PM3-CI-UHF indicates that photocycloadducts across the C3-C4 and C4'-C5' double bonds of the methylpsoralen and hydroxypsoralen with thymine C5-C6 double bonds were deduced to be formed by their preferable frontier orbital interactions. The electronic properties of psoralen derivatives in the ground and excited states correlate with this difference in structure-activity relationship.
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