Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
“Molecular Orbital Analysis” of Naphthalene Derivatives. An Application of Configuration Analysis to the Assignment of Photoelectron Spectra
Tsuneo FujiiSatoshi Suzuki
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1977 Volume 50 Issue 12 Pages 3111-3117

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Abstract

Molecular orbital analysis, which is an application of configuration analysis proposed by Baba et al., has been applied to the interpretation of the photoelectron spectra of substituted naphthalenes, with particular attention paid to the dependence of the spectra on the position of substitution and on the character of the substituents. The results of MO calculations based on the Pariser-Parr-Pople method have been analyzed in terms of the π-MO’s of naphthalene and the π-AO or π-MO’s of a substituent. The results of the molecular orbital analysis for naphthalene derivatives with an electron-donating group are compared with the results for those with an electron-accepting group.

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