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Experimental and Computational Analysis of Para-Hydroxy Methylcinnamate following Photoexcitation

Department of Chemistry, University of Warwick, Coventry CV4 7AL, UK
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Authors to whom correspondence should be addressed.
Academic Editors: Tolga Karsili and Barbara Marchetti
Molecules 2021, 26(24), 7621; https://doi.org/10.3390/molecules26247621
Received: 26 November 2021 / Revised: 9 December 2021 / Accepted: 10 December 2021 / Published: 15 December 2021
(This article belongs to the Special Issue Ultrafast Dynamics in Chemical Processes)
Para-hydroxy methylcinnamate is part of the cinnamate family of molecules. Experimental and computational studies have suggested conflicting non-radiative decay routes after photoexcitation to its S1(ππ*) state. One non-radiative decay route involves intersystem crossing mediated by an optically dark singlet state, whilst the other involves direct intersystem crossing to a triplet state. Furthermore, irrespective of the decay mechanism, the lifetime of the initially populated S1(ππ*) state is yet to be accurately measured. In this study, we use time-resolved ion-yield and photoelectron spectroscopies to precisely determine the S1(ππ*) lifetime for the s-cis conformer of para-hydroxy methylcinnamate, combined with time-dependent density functional theory to determine the major non-radiative decay route. We find the S1(ππ*) state lifetime of s-cis para-hydroxy methylcinnamate to be ∼2.5 picoseconds, and the major non-radiative decay route to follow the [1ππ*→1nπ*→3ππ*→S0] pathway. These results also concur with previous photodynamical studies on structurally similar molecules, such as para-coumaric acid and methylcinnamate. View Full-Text
Keywords: ultrafast spectroscopy; DFT; gas-phase; VMI; photochemistry; photophysics; cinnamate ultrafast spectroscopy; DFT; gas-phase; VMI; photochemistry; photophysics; cinnamate
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MDPI and ACS Style

Dalton, J.; Richings, G.W.; Woolley, J.M.; Abiola, T.T.; Habershon, S.; Stavros, V.G. Experimental and Computational Analysis of Para-Hydroxy Methylcinnamate following Photoexcitation. Molecules 2021, 26, 7621. https://doi.org/10.3390/molecules26247621

AMA Style

Dalton J, Richings GW, Woolley JM, Abiola TT, Habershon S, Stavros VG. Experimental and Computational Analysis of Para-Hydroxy Methylcinnamate following Photoexcitation. Molecules. 2021; 26(24):7621. https://doi.org/10.3390/molecules26247621

Chicago/Turabian Style

Dalton, Jack, Gareth W. Richings, Jack M. Woolley, Temitope T. Abiola, Scott Habershon, and Vasilios G. Stavros. 2021. "Experimental and Computational Analysis of Para-Hydroxy Methylcinnamate following Photoexcitation" Molecules 26, no. 24: 7621. https://doi.org/10.3390/molecules26247621

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