Abstract
Substituent effects on radiationless decay rates in four-membered ring alkenes have been studied by the spin-restricted ensemble-referenced Kohn–Sham method. The substituents at the C 1 and C 2 double-bond positions vary from strong π-acceptors, like BH 2, to strong π-donors, like NH 2. Unlike π-acceptors, π-donors cause stronger pyramidalization of the C 1 and C 2 positions in the triplet state, and the resulting vertical de-excitation energies between T 1 and S 0 states are considerably smaller in the π-donor-substituted cyclobutenes. The crossing between T 1 and S 0 potential energy surfaces in these compounds occurs near the T 1 minima, resulting in high probability of radiationless transition from the T 1 to S 0 state.
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