DOI

The reaction of bis(isocyanide)palladium complex cis-[PdCl2(CNXyl)2] (Xyl=2,6-Me2C6H3) with excess of 4,5-dichlorobenzene-1,2-amine in a C2H4Cl2/MeOH mixture affords monocationic bis(diaminocarbene) complex cis-[PdClC{(NHXyl)=NHC6H2Cl2NH2}{C(NHXyl)=NHC6H2Cl2NH2}]Cl (3) in moderate yield (42%). Complex 3 exists in the solid phase in the H-bonded dimeric associate of two single charged organometallic cations and two chloride anions according to X-ray diffraction data. The Hirshfeld surface analysis for the X-ray structure of 3 reveals that the crystal packing is determined primarily by intermolecular contacts H-Cl, H-H, and H-C. The intermolecular hydrogen bonds N-H···Cl and C-H···Cl in the H-bonded dimeric associate of 3 were studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method, and estimated energies of these supramolecular contacts vary from 1.6 to 9.1 kcal/mol. Such non-covalent bonding means that complex 3 is an anionic receptor for the chloride anions.

Original languageEnglish
Pages (from-to)155-164
Number of pages10
JournalZeitschrift fur Kristallographie - Crystalline Materials
Volume234
Issue number3
Early online date2018
DOIs
StatePublished - Mar 2019

    Scopus subject areas

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

    Research areas

  • crystal structure, DFT, Hirshfeld surface analysis, non-covalent interactions, palladium(II)-diaminocarbene complexes, QTAIM

ID: 36063582