[Ni(dcda-O-Me)₂]²⁺ (1), [Ni(dcda-O-Et)₂]²⁺ (2), [Ni(dcda-O-nPr)₂]²⁺ (3), and [Ni(dcda-O-nBu)₂]²⁺ (4) complexes (dcda-O-R is dicyandiamide ligands with alkoxy-derived) have been optimized in the gas phase at B3LYP/LANL2DZ/6-31+G(d,p) level. Computational structure characterization has been performed from the structural parameters, IR spectra, ¹H-NMR, ¹³C-NMR chemical shift values. It has been found that the central metal atom geometry in the complexes is a distorted square plane. Some electronic structure descriptors of the complexes are calculated in the gas phase and nonlinear optical properties are predicted. Complex 1 is found as the most suitable compound to produce optical material. The complexes are optimized at the same level in the aqueous phase to determine antitumor activity. Some electronic structure descriptors are calculated and molecular docking calculations are made against the 3WZE protein. According to the calculated electronic structure descriptors and molecular docking results, it is found that the complex 3 has the highest antitumor activity against the selected target protein.

中文翻译：

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含烷氧基双氰胺配体的镍（II）配合物的计算结构表征，非线性光学性质和抗肿瘤活性

[Ni（dcda-O-Me）₂ ] ²⁺ （1），[Ni（dcda-O-Et）₂ ] ²⁺ （2），[Ni（dcda-O-nPr）₂ ] ²⁺ （3），且[Ni（dcda-O-nBu）₂ ] ²⁺ （4）配合物（dcda-OR是具有烷氧基的双氰胺配体）已在气相中在B3LYP / LANL2DZ / 6-31 + G（d ，p）级。根据结构参数，红外光谱，¹ H-NMR，¹³进行了计算结构表征C-NMR化学位移值。已经发现，配合物中的中心金属原子几何形状是扭曲的正方形平面。在气相中计算了配合物的一些电子结构描述符，并预测了非线性光学性质。发现络合物1是最适合生产光学材料的化合物。在水相中以相同水平优化复合物以确定抗肿瘤活性。计算了一些电子结构描述符，并针对3WZE蛋白进行了分子对接计算。根据计算的电子结构描述符和分子对接结果，发现复合物3对所选靶蛋白具有最高的抗肿瘤活性。