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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 language | English |
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Article number | 11870 |
Journal | International Journal of Molecular Sciences |
Volume | 23 |
Issue number | 19 |
DOIs | |
State | Published - 22 Oct 2022 |
ID: 100021947