Pseudo Jahn–Teller effect in distortion and restoration of planar configurations of tetra-heterocyclic 1,2-diazetes C2N2E4, E = H, F, Cl, Br》.pdf

Chemical Physics 460 (2015) 106–110 Contents lists available at ScienceDirect Chemical Physics journal homepage: www.elsevi /locate/chemphys Pseudo Jahn–Teller effect in distortion and restoration of planar configurations of tetra-heterocyclic 1,2-diazetes C N E , E = H, F, Cl, Br 2 2 4 Ali R. Ilkhani a,b, Natalia N. Gorinchoy c, Isaac B. Bersuker a,c,⇑ a Institute for Theoretical Chemistry, University of Texas at Austin, Austin, TX 78712, USA b Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran c Institute of Chemistry, Academy of Sciences of Moldova, Chisinau, Republic of Moldova a r t i c l e i n f o a b s t r a c t Article history: The pseudo Jahn–Teller effect (PJTE) is employed to explain the origin of the puckered structures of Available online 23 July 2015 tetra-heterocyclic 1,2-diazetes, C N E , E = H, F, Cl, Br, and to reveal the conditions of restoration of their 2 2 4 planar configuration. The high-symmetry C2v planar configuration of all these compounds is unstable Keywords: with respect to puckering, a2-type distortions produced by the PJT coupling between their ground 1A1 Pseudo Jahn–Teller effect and excited 1A2 electronic states. The PJTE coupling constants are estimated by fitting ab initio calculated Pucker