Abstract
Rate constants of photophysical processes are calculated for molecules with a styryl group (stilbene (styrylbenzene), 4-trans-styrylbiphenyl, 4-trans-styrylterphenyl, and 1,4-distyrylbenzene) using an original method based on the theory of nonradiative transitions. The values for calculations are obtained using a software package based on the method of intermediate neglect of differential overlap with spectroscopic parametrization. The results make it possible to numerically estimate the molecular parameters and effect of substituents. Torsional and twist rotations are simulated in the fluorescence structure of trans-stilbene, and the effect of these rotations on the rates of photoprocesses is analyzed. The results additionally contribute to the interpretation of excitation-energy relaxation and photoisomerization of stilbene.
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