Absorption spectra of four naphthalenediols with C2v symmetry. Interpretation by means of configuration analysis.

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The electronic absorption spectra of four substituted naphthalenes with two electron-donating groups, 1,4-, 1,8-, 2,3-, and 2,7-naphthalenediols, have been investigated by means of configuration analysis, with particular attention paid to the dependence of the spectra on the positions of substitutions and on the molecular symmetry. The wave functions calculated by the Pariser-Parr-Pople method are analyzed in terms of locally-excited states and intramolecular charge-transfer states. The excited electronic wave functions of naphthalenediols have been expanded not only in terms of the electronic states of naphthalene, but also in terms of those of naphthol. The present configuration analysis shows that the electronic states of all these four naphthalenediols may reasonably interpreted in terms of locally-excited states of the parent compounds and charge-transfer states from the substituents to the parent compounds. The characteristic spectral changes in the Lb, La, and Bb bands caused by substitution are adequately explained in relation to the positions and to the molecular symmetry. The intensification of the Lb band caused by the introduction of the hydroxyl groups is interpreted as due to the mixing between the Lb and Bb bands. The Bb reference state interacts with the Lb and Ag− reference states in 1,4- and 2,3-naphthalenediols, whereas it interacts with the Lb, B1g+, and B1g− reference states in 1,8- and 2,7-naphthalenediols.
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Absorption spectra of four naphthalenediols with C2v symmetry. Interpretation by means of configuration analysis.

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