dc.creator Stevenson, Philip E. en_US dc.date.accessioned 2006-06-15T13:26:23Z dc.date.available 2006-06-15T13:26:23Z dc.date.issued 1971 en_US dc.identifier 1971-P-8 en_US dc.identifier.uri http://hdl.handle.net/1811/8777 dc.description Author Institution: Department of Chemistry, Worcester Polytechnic Institute en_US dc.description.abstract CNDO-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.extent 103946 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title CNDO-CI STUDIES OF THE EFFECTS OF MULTIPLE SUBSTITUTION ON THE ELECTRONIC SPECTRUM OF p-BENZOQUINONE en_US dc.type article en_US
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