In this paper, wereconstruct in detail the dynamicsof the emittingelectronic excited state of aqueous indole, investigating its relaxationmechanism and kinetics to be related to the time-dependent fluorescencesignal. Taking advantage of the results shown in a very recent paper,we were able to model the relaxation process in solution in termsof the transitions between two gas-phase singlet electronic states(L-1(a) and L-1(b)), subsequentlyirreversibly relaxing to the gas-phase singlet dark state ((1)pi sigma*). A comparison of the results with the availableexperimental data shows that the relaxation mechanism we obtain byour theoretical-computational model is reliable, reproducing ratheraccurately all the experimental observables.
Chen, C.g., Giustini, M., D’Abramo, M., Amadei, A. (2023). Unveiling the Excited State Dynamics of Indole in Solution. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19(13), 4114-4124 [10.1021/acs.jctc.3c00221].
Unveiling the Excited State Dynamics of Indole in Solution
Amadei A.
2023-01-01
Abstract
In this paper, wereconstruct in detail the dynamicsof the emittingelectronic excited state of aqueous indole, investigating its relaxationmechanism and kinetics to be related to the time-dependent fluorescencesignal. Taking advantage of the results shown in a very recent paper,we were able to model the relaxation process in solution in termsof the transitions between two gas-phase singlet electronic states(L-1(a) and L-1(b)), subsequentlyirreversibly relaxing to the gas-phase singlet dark state ((1)pi sigma*). A comparison of the results with the availableexperimental data shows that the relaxation mechanism we obtain byour theoretical-computational model is reliable, reproducing ratheraccurately all the experimental observables.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
