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

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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.

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Authors and Affiliations

  1. Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran

    G. Mahmoudzadeh

  2. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    R. Ghiasi

  3. Faculty of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, Iran

    H. Pasdar

Authors
  1. G. Mahmoudzadeh
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  2. R. Ghiasi
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  3. H. Pasdar
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Correspondence to R. Ghiasi.

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Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 5, pp. 770-778.

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Mahmoudzadeh, G., Ghiasi, R. & Pasdar, H. Computational Investigation of the Pseudo Jahn–Teller Effect on the Structure and Chemical Properties of Perhaloethene Anions. J Struct Chem 60, 736–745 (2019). https://doi.org/10.1134/S0022476619050056

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  • DOI: https://doi.org/10.1134/S0022476619050056

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