Simulation and analysis of the relaxation dynamics of a photochromic furylfulgide

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dc.contributor.authorKochman, Michał Andrzej
dc.contributor.authorGryber, Tomasz
dc.contributor.authorDurbeej, Bo
dc.contributor.authorKubas, Adam
dc.contributor.organizationInstitute of Physical Chemistry, Polish Academy of Sciencesen
dc.contributor.organizationDivision of Theoretical Chemistry, Department of Physics, Chemistry and Biology (IFM), Linköping University, Swedenen
dc.date.accessioned2022-07-29T12:29:01Z
dc.date.available2022-07-29T12:29:01Z
dc.date.issued2022-05-15
dc.description.abstractFurylfulgides, a class of photochromic organic compounds, show a complex system of photoinduced reactions. In the present study, the excited-state dynamics of the E α and E β isomers of a representative furylfulgide is modelled with the use of nonadiabatic molecular dynamics simulations. A pattern recognition algorithm is employed in order to automatically identify relaxation pathways, and to quantify the photoproduct distributions. The simulation results indicate that, despite differing only in the orientation of the furyl group, the two isomers show markedly different photochemical behaviour. The predominant E α isomer undergoes photocyclisation with a quantum yield (QY) of 0.27 ± 0.10. For this isomer, the undesired E → Z photoisomerisation around the central double bond represents a minor side reaction, with a QY of 0.09 ± 0.07. In contrast, the minority E β isomer, which is incapable of photocyclisation, undergoes efficient E → Z photoisomerisation, with a QY as high as 0.56 ± 0.14. The relaxation kinetics and photoproduct distributions are interpreted in the light of the available experimental data.en
dc.identifier.citationPhys. Chem. Chem. Phys. 2022. DOI: 10.1039/d2cp02143aen
dc.identifier.doi10.1039/d2cp02143a
dc.identifier.issn1463-9084
dc.identifier.urihttps://open.icm.edu.pl/handle/123456789/21548
dc.language.isoen
dc.publisherRoyal Society of Chemistryen
dc.rightsUznanie autorstwa-Użycie niekomercyjne 3.0 Unported*
dc.rights.urihttp://creativecommons.org/licenses/by-nc/3.0/*
dc.subjectphotochemistryen
dc.subjectsimulationen
dc.subjectfulgidesen
dc.subjectpattern recognitionen
dc.titleSimulation and analysis of the relaxation dynamics of a photochromic furylfulgideen
dc.typearticleen
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