On the UV spectrum of cross-conjugated 2,3-diphenyl-1,3-butadiene

Cornelis van Walree, Joop van Lenthe, Bas van der Wiel

    Research output: Contribution to journalArticle

    5 Citations (Scopus)

    Abstract

    The UV spectrum of the cross-conjugated compound 2,3-diphenyl-1,3- butadiene, which can occur in both an s-gauche and s-trans conformation, is reported. The spectrum is interpreted with the use of ZINDO/S calculations and compared to the spectrum of styrene. In both conformations the difference in electronic transition energy with styrene is negligible, despite a shift in HOMO and LUMO energy. This is the consequence of the decrease of Coulomb and exchange energies by which extension of the π-system is accompanied. As such, the UV spectrum of 2,3-diphenylbutadiene, as compared to that of styrene, does not reflect extension of the π-system.

    Original languageEnglish
    Pages (from-to)29-33
    Number of pages5
    JournalChemical Physics Letters
    Volume528
    DOIs
    Publication statusPublished - 2012

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