Electronic transitions in 1,4-naphthoquinone derivatives |
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| Authors: | J Casado J Peleteiro MA Rios |
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| Institution: | Departamento de Química Física, Facultad de Química. Instituto de Investigaciones Quínicas. C.S.I.C., Universidad de Santiago de Compostela, Santiago de Compostela, Spain |
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| Abstract: | Single electronic transitions in 1,4-naphthoquinone and seven of its derivatives substituted in the quinoid system have been theoretically studied semi-empirical SCF MO CI calculations, in the frame of π and all valence electron (AVE) approximations. Dipole electrostatic contributions to the shifts originating from the solvent have been calculated and the local nature of the most significant transitions has been analyzed. The results agree satisfactorily with experiment, showing the effects of the substituents, which in some cases are underestimated. |
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