Theoretical Studies on the Photochemical Reaction of Psoralen Derivatives (Ⅲ) Photoadducts of Methylpsoralen and Hydroxypsoralen with Thymine

소랄렌 유도체의 광화학 반응에 관한 이론적 연구 (Ⅲ) 메칠소랄렌 및 하이드록시소랄렌과 티민의 광생성물의 구조

  • 김자홍 (전북대학교 화학교육과) ;
  • 손성호 (전북대학교 화학교육과) ;
  • 양기수 (전북대학교 화학교육과) ;
  • 박병서 (순천대학교 자연과학대학 화학과)
  • Published : 19940600

Abstract

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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References

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