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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 14, Number 4
BKCSDE 14(4)
April 20, 1993 

Theoretical Studies on the Photochemical Reaction of Psoralen. Photocycloaddition of Angelicin with Thymine
Ja Hong Kim, Sung Ho Sohn*, Gae Soo Lee*, Kee Soo Yang, Sung Wan Hong
A semiempirical methods (PM3-CI-UHF. etc.) for the evaluation of ground and excited state electronic structures of psoralens are applied to angelicin with thymine. The photocycloaddition reaction of angelicin with thymine were deduced to be formed by their preferable HSOMO-LUMO interactions. The photoadduct was inferred to be a C4-cycloaddition product with the stereochemistry of cis-anti formed through [2+2] addition reaction between, the 3,4 double bonds of angelicin and the 5,6-double bond of thymine.
487 - 490
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