Heteroligand Cu(II) Complexes with 2-Halogenopyridines: Crystal Structure and Features of Halogen⋯Halogen Contacts in the Solid State

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

Research output: Contribution to journalArticlepeer-review

Abstract

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
Publication statusPublished - 1 May 2020

Keywords

  • 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

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