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Modeling Excited-State Proton Transfer Using the Lindblad Equation: Quantification of Time-Resolved Spectroscopy with Mechanistic Insights.
Zhang, Luhao; Fassioli, Francesca; Fu, Bo; She, Zhen-Su; Scholes, Gregory D.
Afiliación
  • Zhang L; Department of Chemistry, Princeton University, Princeton, New Jersey08544, United States.
  • Fassioli F; Department of Chemistry, Princeton University, Princeton, New Jersey08544, United States.
  • Fu B; SISSA - Scuola Internazionale Superiore di Studi Avanzati, 34136Trieste, TS, Italy.
  • She ZS; Department of Chemistry, Princeton University, Princeton, New Jersey08544, United States.
  • Scholes GD; Department of Mechanical and Engineering Science, Peking University, Beijing100871, China.
ACS Phys Chem Au ; 3(1): 107-118, 2023 Jan 25.
Article en En | MEDLINE | ID: mdl-36718263
The quantum dynamics of excited-state intramolecular proton transfer (ESIPT) is studied using a multilevel vibronic Hamiltonian and the Lindblad master equation. We simulate time-resolved fluorescence spectroscopy of 2-(2'-hydroxyphenyl) benzothiazole (HBT) and 10-hydroxybenzo[h]quinoline (HBQ), which suggests that the underlying mechanism behind the initial ultrafast rise and decay in the spectra is electronic state population that evolves simultaneously with proton wave packet dynamics. The results predict that the initial rise and decay signals at different wavelengths vary significantly with system properties in terms of their shape, the time, and the intensity of the maximum. These findings provide clues for data interpretation, mechanism validation, and control of the dynamics, and the model serves as an attempt toward clarifying ESIPT by direct comparison to time-resolved spectroscopy.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: ACS Phys Chem Au Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: ACS Phys Chem Au Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos