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]
Unveiling the Excited State Dynamics of Indole in Solution
Chen C. G.;Giustini M.;D'Abramo M.
;
2023
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
