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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26152
|2 doi
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|a eng
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|a Anand, Neethu
|e verfasserin
|4 aut
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|a Excited-state intramolecular proton transfer driven by conical intersection in hydroxychromones
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 04.12.2020
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|a Date Revised 14.12.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a conical intersection
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|a intramolecular proton transfer
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|a potential energy surfaces
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| 650 |
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|a quantum dynamics
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|a vibronic coupling
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|a Isukapalli, Sai Vamsi Krishna
|e verfasserin
|4 aut
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1 |
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|a Vennapusa, Sivaranjana Reddy
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 11 vom: 30. Apr., Seite 1068-1080
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:11
|g day:30
|g month:04
|g pages:1068-1080
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|u http://dx.doi.org/10.1002/jcc.26152
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