Bond cleavage in the excited state of acyl phosphene oxides: Insight on the role of conformation by model calculations: A concept
Journal of Photochemistry and Photobiology A: Chemistry, 142(2):209–213.
Rotation profiles along the C(O)-P(O) bond of model system 1 were calculated for the S0 S1 and T1 state on the B3LYP/6-31G∗ and RCIS/6-31+G∗ level of theory. Moreover, the cleavage of the bond was followed in the T1 state. The computations reveal that the efficiency of the α cleavage reaction may depend on the different rotation barriers of the molecule in the electronic states attained during the photochemical pathway. It can be anticipated that specific solvation which may influence the conformational mobility and the lifetimes in the S1 and T1 states is likely to play a important role for solvent effects.
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