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Excited-state intramolecular proton transfer driven by conical intersection in hydroxychromones.

Authors
  • Anand, Neethu1
  • Isukapalli, Sai Vamsi Krishna1
  • Vennapusa, Sivaranjana Reddy1
  • 1 Indian Institute of Science Education and Research Thiruvananthapuram, Thiruvananthapuram, Kerela, India. , (India)
Type
Published Article
Journal
Journal of Computational Chemistry
Publisher
Wiley (John Wiley & Sons)
Publication Date
Apr 30, 2020
Volume
41
Issue
11
Pages
1068–1080
Identifiers
DOI: 10.1002/jcc.26152
PMID: 31965589
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

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*). © 2020 Wiley Periodicals, Inc.

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