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dc.creatorStevenson, Philip E.en_US
dc.date.accessioned2006-06-15T13:26:23Z
dc.date.available2006-06-15T13:26:23Z
dc.date.issued1971en_US
dc.identifier1971-P-8en_US
dc.identifier.urihttp://hdl.handle.net/1811/8777
dc.descriptionAuthor Institution: Department of Chemistry, Worcester Polytechnic Instituteen_US
dc.description.abstractCNDO-CI calculations (J. Del Bene and H. H. Jaff\’{e}, J. Chem. Phys. 48. 1807, 4050 (1968); 49, 1221 (1968); 50, 563 (1969)) have been performed on p-benzoquinone and all its methyl derivatives. In p-benzoquinone the $n-\pi^{*}$ transitions are calculated to lie at about the observed frequencies, but the two lowest $\pi-\pi^{*}$ transitions are calculated to be about 8 kk higher than the observed frequencies for $^{1}{A}_{g}-^{1}{B}_{1{g}}$ and $^{1}{A}_{g}-^{1}{B}_{3{u}}$. The calculated shifts in frequency with methyl substitution agree quite well with observation, however, and the calculated oscillator strengths agree at least qualitatively with experiment. The phenomenological inductive and conjugative effects of substituents on the spectrum of p-benzoquinone (P. E. Stevenson, J. Mol. Spectry., 17, 58 (1965)) are interpreted in terms of MO theory and configuration interaction.en_US
dc.format.extent103946 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleCNDO-CI STUDIES OF THE EFFECTS OF MULTIPLE SUBSTITUTION ON THE ELECTRONIC SPECTRUM OF p-BENZOQUINONEen_US
dc.typearticleen_US


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