抄録
Time-dependent density functional theory calculations have been performed for the excited states of psoralen, 5-methoxypsoralen, and 8-methoxypsoralen in systems and furan and pyrone monoadducts bonded to a thymine residue. The theoretical assignments to ultraviolet (UV) absorption spectra of isolated systems have been performed. The present calculations have clarified that the excitation energies of the first singlet excited (S1) state of monoadducts are blue-shifted compared with the isolated systems. It is shown that, in particular, the S1 excitation energy of the pyrone monoadduct is significantly blue-shifted and, therefore, the pyrone monoadduct is not excited by UV-A light (300-400 nm), which is used in the photochemotherapy.
本文言語 | English |
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ページ(範囲) | 179-188 |
ページ数 | 10 |
ジャーナル | Journal of Computational Chemistry |
巻 | 25 |
号 | 2 |
DOI | |
出版ステータス | Published - 2004 1月 30 |
ASJC Scopus subject areas
- 化学 (全般)
- 計算数学