• Deformation of E4 (E = P, As, Sb) tetrahedron structures via doping two atoms with elements from group 13: a study of the pseudo-Jahn–Teller effect

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    • Keywords


      Pseudo-Jahn–Teller interaction; APES; electronic state mixing; deformed tetrahedron

    • Abstract


      White phosphorus and yellow arsenic are the most famous inorganic four-membered tetrahedral molecules in nature. Due to the recent application of the tetrahedron-based system as a carrier in drug delivery, the manipulation of the E4 (E = P, As, Sb) tetrahedron structure by replacing two of the E atoms by elements from group 13 (D = Al, Ga, In) has been computationally explored. The symmetry-breaking phenomenon induced by the pseudo-Jahn–Teller effect was reported in the E2D2 tetrahedral structure. State averaging of thefour low-lying electronic states along the a2 deformation normal coordinate for the series in CASSCF(4,4)/cc–pVTZ–(PP) was carried out to formulate the (1A1 + 2A1 + 1A2) ⊗ a2 PJTE problem and their corresponding coupling constants estimated by fitting the obtained state energies. Moreover, the deformed C2v tetrahedral configuration of ED2 can be restored by i ) the protonation of the D atoms or ii) trapping a noble gas dication in the center cavity cage of the systems. Furthermore, the calculated thermodynamic properties of the E2D2 show that the protonation reaction acts as a spontaneous process fulfilling the ∆G‹0 conditions and the considered series obeys the Bronsted–Lowry base behaviors.

    • Author Affiliations



      1. Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran
      2. Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada
    • Dates

  • Journal of Chemical Sciences | News

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