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Russian Journal of Physical Chemistry A

, Volume 93, Issue 11, pp 2218–2225 | Cite as

Pseudo-Jahn–Teller Effect in Benzene Ring Analogues of Fourth Group Elements

  • Rose Tale
  • Reza FazaeliEmail author
  • Azam Marjani
STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
  • 3 Downloads

Abstract

The pseudo-Jahn-Teller effect (PJTE) has been discussed as the main source of structural instability in hexasilabenzene, hexagermabenzene and hexastannabenzene. The effective parameters in vibronic coupling between reference states \([{\text{HOMO}}({{E}_{{1g}}}) \to {\text{LUMO}} + 4({{E}_{{2g}}})]\) have been investigated in planar structures \(({{D}_{{6h~}}})\). Calculations at the B3LYP/DEF2-TZVPP, MP2/DEF2-TZVPP, and M062X/DEF2-TZVPP levels of theory produced the structural parameters, corrected electronic energies, electronegativity and hardness. The natural bond orbital (NBO) interpretation is associated with \([{{\pi }_{{{\text{M}} - {\text{M}}}}}({{e}_{g}}) \to \sigma _{{{\text{M}} - {\text{M}}}}^{*}({{e}_{g}})]\) to obtain stabilization energy \(({{E}_{2}})\), vibronic coupling constant (\({{F}_{{ij}}}\)), and energy gaps between reference states (∆).The interactions and effectiveness of these parameters with the structural parameters of the desired compounds were the focus of the study.

Keywords:

pseudo-Jahn–Teller effect (PJTE) hexasilabenzene hexagermabenzene hexastannabenzene vibronic coupling 

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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  1. 1.Chemistry Department, Arak Branch, Islamic Azad UniversityArakIran
  2. 2.Chemistry Department, South Tehran Branch, Islamic Azad UniversityTehranIran

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