University of Illinois Urbana-Champaign

SIMULATING VIBRATIONAL ENERGY TRANSFER THAT PROMOTES EXCITED STATE PROTON TRANSFER IN PYRANINE

Talbot, Justin J

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7104.pdf
WG10_1.pptx

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https://hdl.handle.net/2142/122601

Description

Title
SIMULATING VIBRATIONAL ENERGY TRANSFER THAT PROMOTES EXCITED STATE PROTON TRANSFER IN PYRANINE
Author(s)
Talbot, Justin J
Contributor(s)
  • Havenith, Martina
  • Hoberg, Claudius
  • Head-Gordon, Martin
  • Shee, James
Issue Date
2023-06-21
Keyword(s)
Dynamics and kinetics
Abstract
Identifying molecular-level details of the solvent reorganizations that facilitate photo-induced excited-state proton transfer is challenging for current experimental and theoretical approaches. One distinct challenge for computations is accessing the long time scales required to get frequency-resolved data. In this talk, I will discuss our recent work modelling optical pump THz probe experiments using molecular dynamics simulations to elucidate the ultrafast changes in the solvation environment for three derivatives of pyranine: the photoacid HPTS, the methoxy derivative MPTS, and the photobase OPTS. The experiments show damped oscillations in the THz signal at short times for all three derivatives and our simulations enable their assignment to vibrational energy transfer beatings between the photoexcited chromophore and nearby solvent molecules. Additionally, the simulations of HPTS reveal strikingly efficient sub-ps energy transfer into a particular solvent mode, that is active near 4 THz, and which can provide the requisite energy required for solvent reorganization promoting proton transfer.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/122601
DOI
https://doi.org/10.15278/isms.2023.7104

Owning Collections

Abstracts & Presentations - 2023 International Symposium on Molecular Spectroscopy PRIMARY