Theoretical Analysis of the Fluorescence Spectra of 7-Azaindole and Its Tautomer

Abstract

The electronic—vibrational fluorescence spectra of the first, S₀ → ¹L_b, and second, S₀ → ¹L_a, electronic transitions of 7-azaindole and its tautomer for an isolated state have been calculated. Specific features of structural changes in 7-azaindole and its tautomer upon electronic excitation are determined. Vibrational spectra are assigned for the ground state, and the vibrational structure of fluorescence spectra is interpreted. It is shown that the intensity redistribution between the 6a and 6b oscillations, which is observed in the fluorescence spectrum of the S₀ → ¹L_b transition in 7-azaindole, can be explained as a result of intensity borrowing (according to the Herzberg—Teller mechanism) from the ¹L_a state.