Molecular and electronic structures of the short-lived excited triplet state of tropone

Tadaaki Ikoma, Kimio Akiyama, Shozo Tero-Kubota, Yusaku Ikegami

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5 Citations (Scopus)

Abstract

Time-resolved electron paramagnetic resonance experiments on the short-lived T1 state of nonphosphorescent tropone were carried out using mixed crystals. Well-resolved hyperfine splittings due to allowed and forbidden transitions were observed at principal axes of the zero-field tensor. The spin density distribution, C-H bond angles, and the sign of the D value were deduced from the hyperfine spectra. It has been concluded that the TI state of tropone mainly has a 3ΠΠ* configuration and holds its molecular structure of C2v symmetry. The experiments and molecular orbital calculations indicate that the large Franck-Condon factor between the T1 and the So states arises from the change of the potential surfaces due to the antibonding character of the Π* orbital at the C4-C5 bond in the T1 state.

Original languageEnglish
Pages (from-to)446-451
Number of pages6
JournalJournal of Physical Chemistry A
Volume102
Issue number2
DOIs
Publication statusPublished - 1998 Jan 8

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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