THE ELECTRONIC SPECTROSCOPY OF BENZYLIMINE AND RELATED ISOELECTRONIC MONOSUBSTITUTED BENZENES

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1973

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Ohio State University

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The lower-energy electronic states (singlets and triplets) of benzylimine (phenyl-CH=NH) and several related isoelectronic monosubstituted benzene molecules (phenyl$-X; X=-CH=NH_{2}{^{+}}, -CH=CH_{2}, -CHO, -N=NH)$ are discussed in the context of all-valence-electron molecular orbital (CNDO/m-CT) computational results. Specific reference is made to correlations of: 1. low-energy on $(A^{\prime})$ and $(A^{\prime})$ singlet and triplet states; 2. state dependence of charge densities; 3. oscillator strengths; 4. cis-, trans-isomerism; 5. chemical ionization induced state variations. New spectroscopic data are presented for benzylimine (N-methyl). These new data and the existent literature on remaining isoelectronic molecules are interpreted by analogy with quantum chemical computations.

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Author Institution: Department of Chemistry, University of Cincinnati

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