DOI

In the structures of the isostructural cocrystals [CuI 3(CNXyl) 3]·CHX 3 (X = Br, I), two adjacent Cu I-bound isocyanide groups, whose carbon lone pairs are blocked by ligation, exhibit nucleophilic properties induced by a π-donating d 10[Cu I] center and function as an integrated two-center halogen bond acceptor forming bifurcated μ 2-X⋯(C,C) halogen bonds. This bonding includes the electronegative regions of the two isocyanide ligands and a σ-hole of an X center of CHX 3 and it is not supported by any attractive X⋯Cu interactions. The true halogen bonding nature of the μ 2-X⋯(C̲-Cu-C̲) contacts was confirmed theoretically by DFT calculations using several computational tools (QTAIM, NCIplot, IRIPlot and IGMPlot indexes, MEP surfaces, ELF analysis, and electron density/electrostatic potential plots). Noncovalent interaction patterns of CNR ligands and also their metal-dependent chameleonic behavior toward noncovalent interactions were analyzed, considering the electronic properties of coordinating metal centers.

Original languageEnglish
Pages (from-to)1655-1665
Number of pages11
JournalInorganic Chemistry Frontiers
Volume9
Issue number8
Early online date14 Feb 2022
DOIs
StatePublished - 14 Feb 2022

    Research areas

  • 1,4-DIIODOTETRAFLUOROBENZENE, CENTER-DOT-N, CO-CRYSTALS, COCRYSTALS, COPPER(I) COMPLEXES, ELECTRON LOCALIZATION, INDUCED PHOSPHORESCENCE, ORBITALS, THERMAL-EXPANSION, TOPOLOGICAL ANALYSIS

    Scopus subject areas

  • Inorganic Chemistry

ID: 92929059