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Molecular orbital study of the electronic absorption spectra of dithienyls
Author(s) -
Abueittah R.,
Alsageir F.
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560130502
Subject(s) - excited state , planar , absorption spectroscopy , spectral line , molecular orbital , chemistry , coplanarity , molecular electronic transition , molecule , conformational isomerism , molecular physics , perpendicular , absorption (acoustics) , atomic physics , electronic structure , computational chemistry , materials science , physics , optics , geometry , computer graphics (images) , mathematics , organic chemistry , astronomy , computer science , composite material
The localized orbital method has been used in an SCF study of the electronic absorption spectra of the three isomers of dithienyl. Transition energies are computed for planar, perpendicular, and polyconfigurational descriptions of the molecule. Band intensities are calculated for the planar conformers. The results show that: (1) the coplanarity of the two thiophene rings in dithienyl is not significantly distorted; (2) excited states of dithienyls arise from substantial configuration interaction; and (3) the charge transfer wave function contributes significantly to the excited state.