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Understanding the impact of symmetrical substitution on the photodynamics of sinapate esters using gas-phase ultrafast spectroscopy
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Dalton, Jack, Toldo, Josene M., Allais, Florent, Barbatti, Mario and Stavros, Vasilios G. (2023) Understanding the impact of symmetrical substitution on the photodynamics of sinapate esters using gas-phase ultrafast spectroscopy. Journal of Physical Chemistry Letters, 14 (39). pp. 8771-8779. doi:10.1021/acs.jpclett.3c02134 ISSN 1948-7185.
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Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy.pdf - Accepted Version Embargoed item. Restricted access to Repository staff only - Requires a PDF viewer. Download (975Kb) |
Official URL: https://doi.org/10.1021/acs.jpclett.3c02134
Abstract
Two model biomimetic systems, ethyl sinapate (ES) and its symmetrical analogue, diethyl 2-(4-hydroxy-3,5-dimethoxybenzylidene)malonate (or diethyl sinapate, DES), are stripped to their core fundamentals through gas-phase spectroscopy to understand the underlying photophysics of photothermal materials. Following photoexcitation to the optically bright S1(ππ*) state, DES is found to repopulate the electronic ground state over three orders of magnitude quicker than its non-symmetrical counterpart, ES. Our XMS-CASPT2 calculations shed light on the experimental results, revealing crucial differences in the potential energy surfaces and conical intersection topography between ES and DES. From this work, a peak conical intersection, seen for DES, shows vital importance for the non-radiative ground state recovery of photothermal materials. This fundamental comparative study highlights the potential impact that symmetrical substitution can have on the photodynamics of sinapate esters, providing a blueprint for future advancement in photothermal technology.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > QD Chemistry | |||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Esters -- Synthesis, Spectrum analysis, Biomimetics, Photothermal spectroscopy | |||||||||||||||
Journal or Publication Title: | Journal of Physical Chemistry Letters | |||||||||||||||
Publisher: | American Chemical Society | |||||||||||||||
ISSN: | 1948-7185 | |||||||||||||||
Official Date: | 22 September 2023 | |||||||||||||||
Dates: |
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Volume: | 14 | |||||||||||||||
Number: | 39 | |||||||||||||||
Page Range: | pp. 8771-8779 | |||||||||||||||
DOI: | 10.1021/acs.jpclett.3c02134 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||
Copyright Holders: | Copyright © 2023 The Authors. Published by American Chemical Society | |||||||||||||||
Date of first compliant deposit: | 8 November 2023 | |||||||||||||||
Date of first compliant Open Access: | 9 November 2023 | |||||||||||||||
Grant number: | 828753 | |||||||||||||||
RIOXX Funder/Project Grant: |
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