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Unlocking the double bond in protonated Schiff bases by coherent superposition of S1 and S2

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Title: Unlocking the double bond in protonated Schiff bases by coherent superposition of S1 and S2
Authors: Onivucci, M
Tran, T
Worth, G
Robb, M
Item Type: Journal Article
Abstract: The primary event occurring during the E-to-Z photoisomerization reaction of retinal protonated Schiff base (rPSB) is single-to-double bond inversion. In this work we examine the nuclear dynamics that occurs when the initial excited state is a superposition of the S1 and S2 electronic excited states that might be created in a laser experiment. The nuclear dynamics is dominated by double bond inversion that is parallel to the derivative coupling vector of S1 and S2. Thus, the molecule behaves as if it were at a conical intersection even if the states are nondegenerate.
Date of Acceptance: 7-Jun-2021
URI: http://hdl.handle.net/10044/1/89581
DOI: 10.1021/acs.jpclett.1c01379
ISSN: 1948-7185
Publisher: American Chemical Society
Start Page: 5639
End Page: 5643
Journal / Book Title: Journal of Physical Chemistry Letters
Volume: 12
Copyright Statement: © 2021 The Authors. Published by American Chemical Society
Sponsor/Funder: Gaussian Office Park
Engineering & Physical Science Research Council (EPSRC)
Funder's Grant Number: 26/05/04 GAUSSIAN INC
EP/T006943/1
Keywords: 02 Physical Sciences
03 Chemical Sciences
Publication Status: Published online
Online Publication Date: 2021-06-10
Appears in Collections:Chemistry



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