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The crystal structure of [Cu 2(μ-O)(μ-I) 2-(CNXyl) 4] · I 2 (2 · I 2) was determined from single-crystal X-ray diffraction data. The adduct 2 · I 2 represents the first example of structurally characterized isocyanide-copper(II) complexes. In the structure of 2 · I 2, 2 forms independent chains connected through molecular iodine via I · · · I-I · · · I halogen bonding. The DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) were performed for model complex 2 · I 2 and the obtained results allowed the attribution of these contacts to moderate strength (3.8-5.3 kcal/mol) non-covalent contacts exhibiting some covalent character.

Translated title of the contributionРеакционносопосбное соединение (RNC)CuII стабилизировано в твердой фазе с участием галогенной связи с I2
Original languageEnglish
Pages (from-to)371-377
Number of pages7
JournalZeitschrift fur Kristallographie - Crystalline Materials
Volume233
Issue number6
DOIs
StatePublished - Jun 2018

    Research areas

  • Copper, Halogen bond, Iodine, Isocyanide, QTAIM, halogen bond, ANION, MECHANISM, CRYSTAL-STRUCTURE, COMPLEXES, IODINE, NONCOVALENT INTERACTIONS, MOLECULAR BROMINE, isocyanide, HALOGEN...HALOGEN CONTACTS, X-RAY, copper, iodine, CHARGE-TRANSFER

    Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)
  • Inorganic Chemistry

ID: 33236936