Interpretation of electronic spectra by configuration analysis: Absorption spectra of monosubstituted naphthalenes |
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Authors: | Satoshi Suzuki Tsuneo Fujii Hiroaki Baba |
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Institution: | Department of Industrial Chemistry, Faculty of Engineering, Shinshu University, Nagano, Japan;Division of Chemistry, Research Institute of Applied Electricity, Hokkaido University, Sapporo, Japan |
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Abstract: | The electronic absorption spectra of four monosubstituted naphthalenes, α-, β-naphthols, and α-, β-naphthylamines have been investigated by means of configuration analysis with particular attention to the dependence of spectra on the position of substitution and on the electron-donating power of the substituent. The results of molecular orbital calculations based on the Pariser-Parr-Pople method are analyzed in terms of locally excited states and intramolecular charge-transfer configurations. The characteristic changes in location and polarization of the Lb, La, and Bb bands caused by substitution at the α- or β-position are adequately explained by the analysis. Two strong absorption bands of α-substituted naphthalenes, which appear in place of the Bb band of naphthalene, are shown to result from a mixing of the and states. The amino group exerts a great influence on the electronic structure of the parent molecule, so that the Bb band cannot be identified in the spectrum of β-naphthylamine. |
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