The supramolecular assembly based on various intermolecular interactions involving metal centers currently is cutting edge topic in coordination chemistry community. Meanwhile, there are several reports whose authors simply did not pay any attention to the phenomenon of metal-involving X⋯Au (X = I, Cl) non-covalent contacts. We have proved the existence of such non-covalent interactions in model structures for the solvates [Au(CN) 2] ·CH 2Cl 2 and [AuBr 2] ·(C 2I 4) 4 using DFT calculations followed by the topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) based on the experimental geometrical parameters. The appropriate bond critical points (3, −1) were located and energies for these weak contacts (2–5 kcal/mol) were estimated.

Original languageEnglish
Pages (from-to)126-129
Number of pages4
JournalInorganica Chimica Acta
Volume471
Issue numberSupplement C
DOIs
StatePublished - 24 Feb 2018

    Scopus subject areas

  • Materials Chemistry
  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

    Research areas

  • DFT calculations, Non-covalent interactions, QTAIM, DESIGN, COMPLEXES, CRYSTAL-STRUCTURES, NETWORKS, OXIDATIVE ADDITION, SUPRAMOLECULAR CHEMISTRY, TRANSITION-ELEMENTS, PSEUDOPOTENTIALS, SYSTEMS, HALOGEN BOND

ID: 9345800