Basak Tanmoy, Frontera Antonio, Chattopadhyay Shouvik
Department of Chemistry, Inorganic Section, Jadavpur University Kolkata-700032 India
Departamento de Química, Universitat de les Illes Balears Crta. de Valldemossa km 7.5 07122 Palma Baleares Spain.
RSC Adv. 2021 Sep 9;11(48):30148-30155. doi: 10.1039/d1ra03943a. eCollection 2021 Sep 6.
A zinc(ii) complex, [ZnL(HO)]·HO {HL = 2,2'-[(2,2-dimethyl-1,3-propanediyl)bis(nitrilomethylidyne)]bis[6-ethoxyphenol]} has been synthesized and characterized by UV-vis and IR spectroscopy. The structure of the complex has been confirmed by X-ray crystallography and the noncovalent interactions characterized using Hirshfeld surface analysis. In addition to the conventional H-bonds involving the Zn-coordinated and non-coordinated water molecules, interesting C-H⋯π interactions between the H-atoms belonging to aliphatic part of the ligand (2,2-dimethyl-1,3-propanediyl) and the Zn-coordinated aromatic rings are established. These interactions have been studied using DFT calculations (PBE0-D3/def2-TZVP) and characterized using molecular electrostatic potential (MEP) surfaces and the noncovalent interaction (NCI) plot index analyses.
合成了一种锌（II）配合物[ZnL(HO)]·HO {HL = 2,2'-[(2,2-二甲基-1,3-丙二基)双(亚甲基腈)]双[6-乙氧基苯酚]}，并通过紫外可见光谱和红外光谱对其进行了表征。配合物的结构已通过X射线晶体学得到证实，且使用 Hirshfeld 表面分析对非共价相互作用进行了表征。除了涉及锌配位和未配位水分子的传统氢键外，还建立了配体（2,2-二甲基-1,3-丙二基）脂肪族部分的氢原子与锌配位芳环之间有趣的C-H⋯π相互作用。已使用密度泛函理论计算（PBE0-D3/def2-TZVP）对这些相互作用进行了研究，并使用分子静电势（MEP）表面和非共价相互作用（NCI）图指数分析对其进行了表征。
