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Experimental and computational analysis of para-hydroxy methylcinnamate following photoexcitation

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Dalton, Jack, Richings, Gareth W., Woolley, Jack Matthew, Abiola, Temitope T., Habershon, Scott and Stavros, Vasilios G. (2021) Experimental and computational analysis of para-hydroxy methylcinnamate following photoexcitation. Molecules, 26 (24). e7621. doi:10.3390/molecules26247621

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Official URL: https://doi.org/10.3390/molecules26247621

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Abstract

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.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
SWORD Depositor: Library Publications Router
Library of Congress Subject Headings (LCSH): Laser spectroscopy , Density functionals , Photochemistry , Cinnamates
Journal or Publication Title: Molecules
Publisher: MDPI
ISSN: 1420-3049
Official Date: 15 December 2021
Dates:
DateEvent
15 December 2021Published
10 December 2021Accepted
Volume: 26
Number: 24
Article Number: e7621
DOI: 10.3390/molecules26247621
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/S028986/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266

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