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The ring-opening channel and the influence of Rydberg states on the excited state dynamics of furan and its derivatives
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0002-3863-9454
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Number of Authors: 42018 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 149, no 8, article id 084303Article in journal (Refereed) Published
Abstract [en]

One important relaxation pathway for photo-excited five-membered heterocyclic organic molecules is ring-opening via a dissociative pi sigma* state. In this study, we investigate the influence of this pathway in furan and several hydrogenated and methylated derivatives by combining time-resolved photoelectron spectroscopy with time-dependent density functional theory and coupled cluster calculations. We find strong experimental evidence that the ring-opening channel is the major relaxation channel in furan, 2,3-dihydrofuran, and 2-methylfuran (2-MF). In 2,5-dimethylfuran (25-DMF), however, we observe that the molecules relax either via a pi 3s Rydberg state or through a direct return to the ground state by undergoing ring-puckering motions. From the supporting calculations, for 2-MF and 25-DMF, we predict that there is strong mixing between the pi sigma* state and the pi 3s Rydberg state along the ring opening pathway. However, in 25-DMF, no crossing between the pi sigma*/pi 3s state and the initially excited pi pi* state can be found along the ring opening coordinate, effectively blocking this channel.

Place, publisher, year, edition, pages
2018. Vol. 149, no 8, article id 084303
Keywords [en]
Time-resolved photoemission spectroscopy, Photoelectron spectra, Coupled-cluster methods, Time dependent density functional theory, Chemical compounds and components, Chemical bonding, Chemical elements, Rydberg states, Correlation-consistent basis sets, Potential energy surfaces
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-161137DOI: 10.1063/1.5024655ISI: 000444035800027PubMedID: 30193494OAI: oai:DiVA.org:su-161137DiVA, id: diva2:1258228
Available from: 2018-10-24 Created: 2018-10-24 Last updated: 2018-10-24Bibliographically approved

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