A water molecule is encapsulated in a dimeric assembly of a copper(II) Schiff base complex with a Cu₂(NCS)₄ moiety. The structure has been confirmed by single crystal X-ray diffraction analysis. Thermogravimetric analysis has been performed to check the stability of the enclathrated water molecule. This theoretical study is devoted to analyzing the stabilization of the H₂O molecule in the cavity generated by the formation of the supramolecular dimer of the copper(II) Schiff base moiety in the solid state. The Cu₂(NCS)₄ moiety exists as a bimetallic eight-membered ring, which behaves as a π-system establishing C–H⋯π interactions with two neighbouring copper(II) Schiff base moieties. The molecular electrostatic potential (MEP) surface of the complex has been computed to rationalize the interaction from an electrostatic point of view.

中文翻译：

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由水介导的两个具有Cu ₂（NCS）₄部分的中性铜（ii）Schiff碱基片段的组装：探索非共价C–H⋯π（双金属环）相互作用†

水分子被封装在具有Cu ₂（NCS）₄部分的铜（II）Schiff碱配合物的二聚体组装物中。通过单晶X射线衍射分析已经确认了该结构。已经进行了热重分析以检查包封水分子的稳定性。该理论研究致力于分析由固态铜（II）席夫碱部分的超分子二聚体形成而产生的空腔中H ₂ O分子的稳定性。Cu ₂（NCS）₄部分以双金属八元环的形式存在，其行为就像一个π系统，与两个相邻的铜形成C–H⋯π相互作用（II）席夫碱部分。从静电的观点出发，已经计算了复合物的分子静电势（MEP）表面，以使相互作用合理化。