In this paper, we reconstruct in detail the dynamics of the emitting electronic excited state of aqueous indole, investigating its relaxation mechanism and kinetics to be related to the time-dependent fluorescence signal. Taking advantage of the results shown in a very recent paper, we were able to model the relaxation process in solution in terms of the transitions between two gas-phase singlet electronic states (1La and 1Lb), subsequently irreversibly relaxing to the gas-phase singlet dark state (1πσ*). A comparison of the results with the available experimental data shows that the relaxation mechanism we obtain by our theoretical-computational model is reliable, reproducing rather accurately all the experimental observables.
Unveiling the Excited State Dynamics of Indole in Solution / Chen, C. G.; Giustini, M.; D'Abramo, M.; Amadei, A.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 19:13(2023), pp. 4114-4124. [10.1021/acs.jctc.3c00221]