Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives

Hiromi Nakai, Takeshi Baba

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    The present study theoretically investigated structures and dynamics of 5-dibenzosuberene (DBCH), 5-dibenzosuberenol (DBCH-5-ol), and 5-dibenzosuberenone (DBCH-5-one) in the excited states, in order to clarify specific behavior of transient species of DBCH-5-one in picosecond time region. The theoretical results confirm that the transient species observed in picosecond time-resolved absorption spectra of DBCH and DBCH-5-ol correspond to the S1 state and those in nanosecond ones to the T1 state. On the other hand, both picosecond and nanosecond transient species of DBCH-5-one are shown to be the T1 state, which means that the lifetime of S1 transient species is shorter than the picosecond order. Furthermore, the short lifetime of the S1 transition species is found to be due to large transition probability of S1→T1 intersystem crossing. Since the S1 state has n-π* character and the T1 state π-π* one, the spin-orbit coupling and, therefore, the transition probability between the S1 and T1 states are large, which corresponds to El-Sayed rule.

    Original languageEnglish
    Pages (from-to)211-216
    Number of pages6
    JournalJournal of Molecular Structure
    Volume735-736
    Issue numberSPEC. ISS.
    DOIs
    Publication statusPublished - 2005 Feb 14

    Fingerprint

    transition probabilities
    Theoretical Models
    Derivatives
    life (durability)
    Orbit
    excitation
    orbits
    absorption spectra
    Excited states
    Absorption spectra
    Orbits

    Keywords

    • Ab initio study
    • Dibenzocycloheptene
    • Excitation dynamics
    • Spin-orbit coupling
    • Time-resolved absorption spectroscopy

    ASJC Scopus subject areas

    • Structural Biology
    • Organic Chemistry
    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics
    • Materials Science (miscellaneous)

    Cite this

    Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives. / Nakai, Hiromi; Baba, Takeshi.

    In: Journal of Molecular Structure, Vol. 735-736, No. SPEC. ISS., 14.02.2005, p. 211-216.

    Research output: Contribution to journalArticle

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