The T<inf>1</inf><sup>3</sup>(π - π*)/S<inf>0</inf> intersections and triplet lifetimes of cyclic α,β-enones

E. García-Expósito, M. J. Bearpark, R. M. Ortuño, V. Branchadell, M. A. Robb, S. Wilsey

Research output: Contribution to journalArticleResearchpeer-review

28 Citations (Scopus)

Abstract

The ground and triplet excited states of cycloheptenone, cyclohexenone, and cyclopentenone have been studied using CASSCF calculations. For these three molecules, the difference in energy (ΔE) between the twisted T13(π - π*) minimum and T13(π - π*)/S0 intersection increases as the flexibility of the ring decreases. A strong positive correlation between ΔE and the natural logarithm of the experimentally determined triplet lifetimes (In τ) is found, suggesting that ΔE predominantly determines the relative radiationless decay rates of T1.
Original languageEnglish
Pages (from-to)8811-8814
JournalJournal of Organic Chemistry
Volume66
Issue number26
DOIs
Publication statusPublished - 28 Dec 2001

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