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.

Язык оригиналаанглийский
Страницы (с-по)126-129
Число страниц4
ЖурналInorganica Chimica Acta
Том471
Номер выпускаSupplement C
DOI
СостояниеОпубликовано - 24 фев 2018

    Предметные области Scopus

  • Химия материалов
  • Неорганическая химия
  • Физическая и теоретическая химия

    Области исследований

  • Non-covalent interactions, DFT calculations, QTAIM

ID: 9345800