Structure-Directing Interplay between Tetrel and Halogen Bonding in Co-Crystal of Lead(II) Diethyldithiocarbamate with Tetraiodoethylene
oleh: Lev E. Zelenkov, Daniil M. Ivanov, Ilya A. Tyumentsev, Yulia A. Izotova, Vadim Yu. Kukushkin, Nadezhda A. Bokach
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2022-10-01 |
Deskripsi
The co-crystallization of the lead(II) complex [Pb(S<sub>2</sub>CNEt<sub>2</sub>)<sub>2</sub>] with tetraiodoethylene (C<sub>2</sub>I<sub>4</sub>) gave the co-crystal, [Pb(S<sub>2</sub>CNEt<sub>2</sub>)<sub>2</sub>]∙½C<sub>2</sub>I<sub>4</sub>, whose X-ray structure exhibits only a small change of the crystal parameters than those in the parent [Pb(S<sub>2</sub>CNEt<sub>2</sub>)<sub>2</sub>]. 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<sub>2</sub>CNEt<sub>2</sub>)<sub>2</sub>], remain unchanged in the co-crystal. An analysis of the theoretical calculation data, performed for the crystal and cluster models of [Pb(S<sub>2</sub>CNEt<sub>2</sub>)<sub>2</sub>]∙½C<sub>2</sub>I<sub>4</sub>, 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.