Quantum chemical studies on colour and stereodynamics of acyclic azines: Part XII. Completely-optimized molecular geometries of the isomers of benzaldazine and benzophenone-9-anthraldazine in the S0 and S1 (ππ*) electronic states

K Gustav,S Vettermann

doi:10.1016/0166-1280(83)80202-4

Quantum chemical studies on colour and stereodynamics of acyclic azines: Part XII. Completely-optimized molecular geometries of the isomers of benzaldazine and benzophenone-9-anthraldazine in the S0 and S1 (ππ*) electronic states

K Gustav, S Vettermann

https://doi.org/10.1016/0166-1280(83)80202-4

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Journal: Journal of Molecular Structure: THEOCHEM	Publication Date: Dec 1, 1983
Citations: 3

Affiliation: Friedrich Schiller University Jena

#Electronic States #Quantum Chemical Studies + Show 8 more

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Abstract

The completely-optimized molecular geometries of the isomers of benzaldazine and benzophenone-9-anthraldazine have been calculated for the S 0 and S 1 (ππ*) electronic states by means of the Warshel—Karplus method, taking into account all molecular coordinates as structural variables for the minimization of the total energy. The results obtained are discussed with regard to the electronic spectral behaviour.

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