四碘乙烯与二乙基二硫代氨基甲酸铅(II)共晶中，给体-受体相互作用对结构的导向作用：卤键与四配位键。

Structure-Directing Interplay between Tetrel and Halogen Bonding in Co-Crystal of Lead(II) Diethyldithiocarbamate with Tetraiodoethylene.

机构信息

Institute of Chemistry, Saint Petersburg State University, Universitetskaya Nab. 7/9, 199034 Saint Petersburg, Russia.

School of Physics and Engineering, ITMO University, 191002 Saint Petersburg, Russia.

出版信息

Int J Mol Sci. 2022 Oct 6;23(19):11870. doi: 10.3390/ijms231911870.

The co-crystallization of the lead(II) complex [Pb(SCNEt)] with tetraiodoethylene (CI) gave the co-crystal, [Pb(SCNEt)]∙½CI, whose X-ray structure exhibits only a small change of the crystal parameters than those in the parent [Pb(SCNEt)]. 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(SCNEt)], remain unchanged in the co-crystal. An analysis of the theoretical calculation data, performed for the crystal and cluster models of [Pb(SCNEt)]∙½CI, 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.

标题

铅（II）配合物[Pb（SCNEt）]与四碘代乙烯（CI）的共结晶得到共晶物[Pb（SCNEt）]·½CI，其 X 射线结构仅显示出晶体参数比母体[Pb（SCNEt）]的微小变化。共晶的超分子组织主要由 Pb···S 四键键（TeB）和 I···S 卤键（HaB）之间的相互作用决定，这些非共价接触具有相当的贡献；在母体配合物[Pb（SCNEt）]中观察到的 TeB 在共晶中保持不变。对[Pb（SCNEt）]·½CI 的晶体和团簇模型进行的理论计算数据分析表明，Pb···S TeB（-5.41 和-7.78 kcal/mol）和 I···S HaB（-7.26 和-11.37 kcal/mol）相互作用具有非共价性质，并表明在共晶中这些非共价力在能量上相似。