Abstract
The energies of the ground state S 0 and the first excited state S 1 of the planar rotational ortho and meta isomers of trans-styrylpyridine and symmetric dipyridylethylene were computed by means of modified neglect of differential overlap (MNDO) and intermediate neglect of differential overlap/spectroscopic (INDO/S) calculations. The study was aimed at interpreting the photophysical properties of these substances which indicate the presence of quasi-isoenergetic yet distinguishable species in solutions containing such isomers. The differences between the ground state energies and the excitation energies of various isomers were corrected in an approximate fashion to account for solvent effects. The results obtained are in overall satisfactory agreement with experimental observations.
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