| Abstract
| - The ground and triplet excited states of cycloheptenone, cyclohexenone, and cyclopentenone havebeen 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 flexibilityof the ring decreases. A strong positive correlation between ΔE and the natural logarithm of theexperimentally determined triplet lifetimes (ln τ) is found, suggesting that ΔE predominantlydetermines the relative radiationless decay rates of T1.
|
