Abstract
Electronic-vibrational spectra of both imidazole (I) and the intermediate molecular structure (II) in the intramolecular proton transfer process N1H(I) → N3H(III) have been calculated and analyzed theoretically. The geometries of the molecular structures of I and II in the first ππ* excited state were determined using semi-empirical correlations and the method of hybridized atomic orbitals. The difference in their spectra indicates that the intramolecular proton-transfer mechanism with imidazole (I ↔ III) tautomeric conversion can be identified by electronic-vibrational spectroscopy.
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