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- Title
Structure-Directing Interplay between Tetrel and Halogen Bonding in Co-Crystal of Lead(II) Diethyldithiocarbamate with Tetraiodoethylene.
- Authors
Zelenkov, Lev E.; Ivanov, Daniil M.; Tyumentsev, Ilya A.; Izotova, Yulia A.; Kukushkin, Vadim Yu.; Bokach, Nadezhda A.
- Abstract
The co-crystallization of the lead(II) complex [Pb(S2CNEt2)2] with tetraiodoethylene (C2I4) gave the co-crystal, [Pb(S2CNEt2)2]∙½C2I4, whose X-ray structure exhibits only a small change of the crystal parameters than those in the parent [Pb(S2CNEt2)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(S2CNEt2)2], remain unchanged in the co-crystal. An analysis of the theoretical calculation data, performed for the crystal and cluster models of [Pb(S2CNEt2)2]∙½C2I4, 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.
- Subjects
LEAD; DIETHYLDITHIOCARBAMATE; HALOGENS; CRYSTAL models; CRYSTALLIZATION
- Publication
International Journal of Molecular Sciences, 2022, Vol 23, Issue 19, p11870
- ISSN
1661-6596
- Publication type
Article
- DOI
10.3390/ijms231911870