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Journal of Structural Chemistry

, Volume 60, Issue 5, pp 736–745 | Cite as

Computational Investigation of the Pseudo Jahn–Teller Effect on the Structure and Chemical Properties of Perhaloethene Anions

  • G. Mahmoudzadeh
  • R. GhiasiEmail author
  • H. Pasdar
Article
  • 7 Downloads

Abstract

The instability of planar structures in [C2X4] (X = H, F, Cl, Br) molecules due to the pseudo Jahn-Teller effect (PJTE) is investigated as an original PJTE study. Optimization and the following frequency calculations in these molecules illustrate that all of these compounds are unstable in high symmetry planar (with D2h symmetry) geometry and their structures are distorted to a lower C2h symmetry stable geometry. Moreover, the vibronic coupling interaction between 2B2g ground and 2Ag excited states via the (2B2g + 2Ag) ⊗B2g PJTE problem is the reason for the symmetry breaking phenomenon and non-planarity in those series. Natural bond analysis (NBO) is used for illustrating the strongest interaction and natural atomic charges of these structures.

Keywords

perhaloethene anions pseudo Jahn-Teller effect (PJTE) symmetry breaking phenomena vibronic coupling constant natural bond analysis (NBO) 

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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  1. 1.Department of Chemistry, Arak BranchIslamic Azad UniversityArakIran
  2. 2.Department of Chemistry, East Tehran BranchIslamic Azad UniversityTehranIran
  3. 3.Faculty of Chemistry, North Tehran BranchIslamic Azad UniversityTehranIran

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