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Ab Initio Study on One-Way Photoisomerization of the Maleic Acid and Fumaric Acid Anion Radical System as a Model System of Their Esters

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Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571, Japan
Cite this: J. Phys. Chem. A 2006, 110, 44, 12276–12281
Publication Date (Web):October 17, 2006
https://doi.org/10.1021/jp064377o
Copyright © 2006 American Chemical Society
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Abstract

Potential energy surfaces (PESs) of the maleic acid anion radical (MA-•:  cis isomer)/fumaric acid anion radical (FA-•:  trans isomer) system as a model system of their esters have been studied in detail using CASSCF method. The results suggest the following:  The photoisomerization is initiated with the H−C−C−H dihedral angle distortion [hydrogen out of plain (HOOP) motion] on the D1 PES. The C−C−C−C dihedral angle distortion occurs on the D0 PES after the deactivation from D1 to D0. A large fraction of the net motion along the isomerization coordinate occurs on the D0 PES. The D0 state is responsible for the one-way nature of the photoisomerization.

*

 Corresponding author. E-mail:  [email protected]

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The most stable structure of DMM-• and DMF-• in the D0 state is discussed, including a figure of considered conformations, tables of energies, S2 values, and Cartesian coordinates. This material is available free of charge via the Internet at http://pubs.acs.org.

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Cited By

This article is cited by 3 publications.

  1. Jakub K. Sowa, Emily A. Weiss, Tamar Seideman. Photoisomerization-coupled electron transfer. The Journal of Chemical Physics 2020, 153 (3) , 034301. https://doi.org/10.1063/5.0013468
  2. Makoto Ichikawa, Yoshihisa Inoue, Tadashi Mori. Enhanced asymmetric photocycloaddition of anthracene tethered to maleate versus fumarate through non-fluorescent exciplex intermediate. Journal of Photochemistry and Photobiology A: Chemistry 2016, 331 , 102-109. https://doi.org/10.1016/j.jphotochem.2015.09.001
  3. Masato Sumita, Mikhail N. Ryazantsev, Kazuya Saito. Acceleration of the Z to E photoisomerization of penta-2,4-dieniminium by hydrogen out-of-plane motion: theoretical study on a model system of retinal protonated Schiff base. Physical Chemistry Chemical Physics 2009, 11 (30) , 6406. https://doi.org/10.1039/b900882a

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