Excited-state intramolecular proton transfer driven by conical intersection in hydroxychromones
© 2020 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 41(2020), 11 vom: 30. Apr., Seite 1068-1080 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't conical intersection intramolecular proton transfer potential energy surfaces quantum dynamics vibronic coupling |
| Zusammenfassung: | © 2020 Wiley Periodicals, Inc. Nonradiative decay pathways associated with vibronically coupled S1 (ππ*)-S2 (nπ*) potential energy surfaces of 3- and 5-hydroxychromones are investigated by employing the linear vibronic coupling approach. The presence of a conical intersection close to the Franck-Condon point is identified based on the critical examination of computed energetics and structural parameters of stationary points. We show that very minimal displacements of relevant atoms of intramolecular proton transfer geometry are adequate to drive the molecule toward the conical intersection nuclear configuration. The evolving wavepacket on S1 (ππ*) bifurcates at the conical intersection: a part of the wavepacket moves to S2 (nπ*) within a few femtoseconds while the other decays to S1 minimum. Our findings indicate the possibility of forming the proton transfer tautomer product via S2 (nπ*), competing with the traditional pathway occurring on S1 (ππ*) |
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| Beschreibung: | Date Completed 04.12.2020 Date Revised 14.12.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26152 |