Theoretical Study on the Excited States of Psoralen Compounds Bonded to a Thymine Residue

A. Nakata, T. Baba, H. Takahashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    12 Citations (Scopus)

    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 (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.

    Original languageEnglish
    Pages (from-to)179-188
    Number of pages10
    JournalJournal of Computational Chemistry
    Volume25
    Issue number2
    DOIs
    Publication statusPublished - 2004 Jan 30

    Fingerprint

    Pyrones
    Ficusin
    Thymine
    Excitation energy
    Excited States
    Excited states
    Ultraviolet
    Excitation
    Time-dependent Density Functional Theory
    Density functional theory
    Methoxsalen
    Absorption spectra
    Absorption Spectra
    Energy
    Assignment

    Keywords

    • Density functional theory calculations
    • Psoralen compounds
    • Thymine residue

    ASJC Scopus subject areas

    • Chemistry(all)
    • Safety, Risk, Reliability and Quality

    Cite this

    Theoretical Study on the Excited States of Psoralen Compounds Bonded to a Thymine Residue. / Nakata, A.; Baba, T.; Takahashi, H.; Nakai, Hiromi.

    In: Journal of Computational Chemistry, Vol. 25, No. 2, 30.01.2004, p. 179-188.

    Research output: Contribution to journalArticle

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