• S. A. Adonin
  • A. S. Novikov
  • Yu. K. Smirnova
  • Z. R. Tushakova
  • V. P. Fedin

By the reaction of a CuCl22H2O solution in ethanol with a 2-bromopyridine (2-BrPy) solution in ethanol heteroligand complex [Cu(2-BrPy)2(H2O)Cl2] (1) is obtained and its structure is determined by single crystal XRD. The energies of non-covalent halogen⋯halogen interactions in the crystal structures of 1 and previously obtained [Cu(2-ClPy)2(H2O)Cl2] (2) are estimated by quantum chemical calculations within the density functional theory at the M06/DZP-DKH level and the QTAIM topological analysis of the electron density distribution.

Original languageEnglish
Pages (from-to)712-718
Number of pages7
JournalJournal of Structural Chemistry
Volume61
Issue number5
DOIs
StatePublished - May 2020

    Scopus subject areas

  • Materials Chemistry
  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

    Research areas

  • copper, halide complexes, halogen bond, non-covalent interactions, quantum chemical calculations, INTERPLAY, VAN, BOND DONOR, CL, NONCOVALENT INTERACTIONS, BR, METALS, RADII, M-X, MAGNETIC-PROPERTIES

ID: 62025847