A new crystal structure for complex [Cu2Cl2(bipy)2(μ-Cl)(μ-CH3O)] was obtained. X-ray diffraction data showed dinuclear complexes with metal-ions seated on two symmetrically related pentacoordinated environment, in which, a trigonal bipyramidal (TBPY-5) coordination polyhedra was observed. While chloride was detected as monodentate and as a bridging-ligand, the diimine unit and a bridging oxygen from methoxide occupied the remaining positions. The crystal structure accounted for dinuclear complexes interacting to each other via H-bonds involving C–H groups of bipy and monodentate chloride anions of an adjacent molecule. Theoretical studies were conducted by DFT methods employing B3LYP in combination with 6-31G(d). Larger basis sets (6-311G(d) and cc-pVDZ) were taken into account to assess the performance of B3LYP/6-31G(d) in dealing with equilibrium geometry and population analysis. This standard methodology showed to be a reasonable performer to reproduce geometric parameters keeping the computational cost very low. A new crystal structure for complex [Cu2Cl2(bipy)2(μ-Cl)(μ-CH3O)] was obtained, for which, DFT calculations were conducted for the further understanding of geometric and electronic properties.

中文翻译：

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含氯化物和甲醇盐作为桥连配体的 Cu(II) 双核配合物：一种新的晶体结构和 DFT 计算

获得了复合物[Cu2Cl2(bipy)2(μ-Cl)(μ-CH3O)]的新晶体结构。X 射线衍射数据显示金属离子的双核配合物位于两个对称相关的五配位环境中，其中观察到三角双锥 (TBPY-5) 配位多面体。虽然氯化物被检测为单齿和桥连配体，但二亚胺单元和来自甲醇的桥连氧占据了其余位置。晶体结构解释了双核复合物通过氢键相互作用，包括相邻分子的双核和单齿氯阴离子的 C-H 基团。理论研究是通过采用 B3LYP 结合 6-31G(d) 的 DFT 方法进行的。考虑了更大的基组（6-311G(d) 和 cc-pVDZ）来评估 B3LYP/6-31G(d) 在处理平衡几何和总体分析方面的性能。这种标准方法表明是一种合理的执行者，可以重现几何参数，并保持非常低的计算成本。获得了复合物[Cu2Cl2(bipy)2(μ-Cl)(μ-CH3O)]的新晶体结构，对其进行了DFT计算以进一步了解几何和电子特性。