Abstract In the present study, we report synthesis, characterization, structural and theoretical studies of two copper(II) complexes, [Cu(py)2(L1)2] (1) and [Cu(phen)(Ac)2-Cu2(Ac)4]n (2), and a nickel(II) complex, [Ni(bipy)(L)(Ac)] (3), where py = pyridine, L1 = 3,5-dichloro-2-hydroxybenzaldehyde, phen = 1,10-phenanthroline, Ac = acetate ion, bipy = 2,2’-bipyridine and HL = 4-bromo-2-(Z)-(naphthalene-2-ylimino)methyl) phenol. The new complexes were fully characterized using microanalysis, FAB-mas (m/z), FT-IR, UV-Vis and fluorescence spectra, X-band EPR spectroscopy and then by single crystal X-ray diffraction studies. X-ray studies of 1 and 3 revealed distorted octahedral geometries. Complex 2 is a coordination polymer built by an octahedral copper unit Cu(phen)(Ac)2 alternating with paddle wheel species Cu2(Ac)4, located on a crystallographic center of symmetry, where an acetate anion bridges the two crystallographic independent copper ions. The fluorescence intensities and quantum yields of 1 and 2 were found to be more compared to 3. The preliminary tests in the potential application for theoretical biological activities of compounds have also been studied. Furthermore, we also performed quantum chemical calculations to get insights into the structure-property relationships of the synthesized complexes. The quantum chemical calculations were used for theoretical calculations of linear polarizability and third-order nonlinear optical polarizability (γ) for 1, 2 and 3. Besides this, the theoretical calculations, including the analysis of frontier molecular orbitals and electrostatic potential diagrams, are used to highlight the theoretical aspects of metal to ligand charge transfer (MLCT) processes in the studied complexes. Graphical Abstract

中文翻译：

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铜 (II) 和镍 (II) 配位配合物的合成、表征、晶体结构和理论研究

摘要 在本研究中，我们报告了两种铜 (II) 配合物 [Cu(py)2(L1)2] (1) 和 [Cu(phen)(Ac)2-Cu2 (Ac)4]n (2) 和镍 (II) 配合物 [Ni(bipy)(L)(Ac)] (3)，其中 py = 吡啶，L1 = 3,5-二氯-2-羟基苯甲醛, phen = 1,10-菲咯啉，Ac = 乙酸根离子，bipy = 2,2'-联吡啶和 HL = 4-bromo-2-(Z)-(naphthalene-2-ylimino)methyl) 苯酚。使用微量分析、FAB-mas (m/z)、FT-IR、UV-Vis 和荧光光谱、X 波段 EPR 光谱，然后通过单晶 X 射线衍射研究对新配合物进行了全面表征。1 和 3 的 X 射线研究揭示了扭曲的八面体几何形状。配合物 2 是由八面体铜单元 Cu(phen)(Ac)2 与桨轮物质 Cu2(Ac)4 交替构建的配位聚合物，位于晶体对称中心，其中乙酸根阴离子桥接两个晶体独立的铜离子。发现1和2的荧光强度和量子产率比3更多。还研究了化合物理论生物活性的潜在应用的初步测试。此外，我们还进行了量子化学计算，以深入了解合成配合物的结构-性质关系。量子化学计算用于1、2和3的线性极化率和三阶非线性光学极化率（γ）的理论计算。 除此之外，理论计算，包括前沿分子轨道和静电势图的分析，用于突出研究复合物中金属到配体电荷转移（MLCT）过程的理论方面。图形概要