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Revisiting the S1/S0 Degeneracy Space along the Exocyclic Methylene Twist Motion of Fulvene through a Two-Step Procedure

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Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571, Japan
Cite this: J. Chem. Theory Comput. 2008, 4, 1, 42–48
Publication Date (Web):November 9, 2007
https://doi.org/10.1021/ct700190m
Copyright © 2008 American Chemical Society
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Abstract

We have characterized the degeneracy space (DS) between the ground (S0) state and the first excited (S1) state along the exocyclic methylene twist motion of fulvene, using our calculation strategy, i.e., a two-step procedure with CASSCF. The origin of the “cancellation error” on locating degeneracy points under geometrical constraints is analyzed, leading to a method to assess adequacy of the strategy. According to our estimation, these S1/S0 DPs are optimized for energy within 2.0 × 10-3Eh Å-1 (the value of root-mean-square). From the obtained S1/S0 DS, we provide some information about the exocyclic methylene rotation by 180◦.

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 Corresponding author e-mail:  [email protected]

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Cartesian coordinates of DPs geometries discussed in this paper. 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 8 publications.

  1. Ali I. Ismail, Jordan H. Mantha, Hyun Jong Kim, Thomas W. Bell, and Joseph I. Cline. Controlling the Spatial Orientation of Molecular Actuators: Polarized Photoisomerization of 2-Nitro-9-(2,2,2-triphenylethylidene)fluorene in a Thin Polymer Matrix. The Journal of Physical Chemistry A 2011, 115 (4) , 419-427. https://doi.org/10.1021/jp1054777
  2. Udaya K. Jayasundara, HyunJong Kim, Krishna P. Sahteli, Joseph I. Cline, Thomas W. Bell. Proton‐Gated Photoisomerization of Amino‐Substituted Dibenzofulvene Rotors. ChemPhysChem 2017, 18 (1) , 59-63. https://doi.org/10.1002/cphc.201601214
  3. Stephanie C. Everhart, Udaya K. Jayasundara, HyunJong Kim, Rolando Procúpez-Schtirbu, Wayne A. Stanbery, Clay H. Mishler, Brian J. Frost, Joseph I. Cline, Thomas W. Bell. Synthesis and Photoisomerization of Substituted Dibenzofulvene Molecular Rotors. Chemistry - A European Journal 2016, 22 (32) , 11291-11302. https://doi.org/10.1002/chem.201600854
  4. Artur Nenov, Regina de Vivie-Riedle. Conical intersection seams in polyenes derived from their chemical composition. The Journal of Chemical Physics 2012, 137 (7) , 074101. https://doi.org/10.1063/1.4745183
  5. Masato Sumita, Kazuya Saito, Yoshitaka Tateyama. Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane. Computational and Theoretical Chemistry 2011, 969 (1-3) , 44-52. https://doi.org/10.1016/j.comptc.2011.05.011
  6. Masato Sumita, Kazuya Saito. Tetra-radical and ionic S1/S0 conical intersections of cyclobutadiene. Chemical Physics 2010, 371 (1-3) , 30-35. https://doi.org/10.1016/j.chemphys.2010.03.024
  7. S. Belz, T. Grohmann, M. Leibscher. Quantum dynamical simulations for nuclear spin selective laser control of ortho - and para -fulvene. The Journal of Chemical Physics 2009, 131 (3) , 034305. https://doi.org/10.1063/1.3175800
  8. 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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