DOI

The co-crystallization of the lead(II) complex [Pb(S 2CNEt 2) 2] with tetraiodoethylene (C 2I 4) gave the co-crystal, [Pb(S 2CNEt 2) 2]∙½C 2I 4, whose X-ray structure exhibits only a small change of the crystal parameters than those in the parent [Pb(S 2CNEt 2) 2]. The supramolecular organization of the co-crystal is largely determined by an interplay between Pb⋯S tetrel bonding (TeB) and I⋯S halogen bonding (HaB) with comparable contributions from these non-covalent contacts; the TeBs observed in the parent complex, [Pb(S 2CNEt 2) 2], remain unchanged in the co-crystal. An analysis of the theoretical calculation data, performed for the crystal and cluster models of [Pb(S 2CNEt 2) 2]∙½C 2I 4, revealed the non-covalent nature of the Pb⋯S TeB (−5.41 and −7.78 kcal/mol) and I⋯S HaB (−7.26 and −11.37 kcal/mol) interactions and indicate that in the co-crystal these non-covalent forces are similar in energy.

Original languageEnglish
Article number11870
JournalInternational Journal of Molecular Sciences
Volume23
Issue number19
DOIs
StatePublished - 22 Oct 2022

    Scopus subject areas

  • Molecular Biology
  • Spectroscopy
  • Catalysis
  • Inorganic Chemistry
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry

    Research areas

  • NCI, QTAIM, halogen bonding, lead(II) dithicarbamates, non-covalent interactions, tetrel bonding, Ditiocarb, Halogens/chemistry, Lead, Models, Molecular, Hydrocarbons, Iodinated

ID: 100021947