By the reaction of a CuCl22H2O solution in ethanol with a 2-bromopyridine (2-BrPy) solution in ethanol heteroligand complex [Cu(2-BrPy)2(H2O)Cl2] (1) is obtained and its structure is determined by single crystal XRD. The energies of non-covalent halogen⋯halogen interactions in the crystal structures of 1 and previously obtained [Cu(2-ClPy)2(H2O)Cl2] (2) are estimated by quantum chemical calculations within the density functional theory at the M06/DZP-DKH level and the QTAIM topological analysis of the electron density distribution.

中文翻译：

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具有 2-卤代吡啶的杂配体 Cu(II) 配合物：固态卤素⋯卤素接触的晶体结构和特征

通过CuCl22H2O乙醇溶液与乙醇杂配体络合物[Cu(2-BrPy)2(H2O)Cl2]中的2-溴吡啶(2-BrPy)溶液反应得到(1)，其结构由单晶确定XRD。1 和先前获得的 [Cu(2-ClPy)2(H2O)Cl2] (2) 的晶体结构中非共价卤素⋯卤素相互作用的能量是通过 M06/ 密度泛函理论中的量子化学计算估算的DZP-DKH能级和电子密度分布的QTAIM拓扑分析。