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Theoretical study on the excited states of psoralen compounds bonded to a thymine residue

✍ Scribed by A. Nakata; T. Baba; H. Takahashi; H. Nakai

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
173 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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 (S~1~) state of monoadducts are blue‐shifted compared with the isolated systems. It is shown that, in particular, the S~1~ 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. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 179–188, 2004

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