The structure of the ZnII complex with NN’O-donor ligand N-(2-pyridyl)methyl-2-hydroxy-3,5-di-tert-butylbenzaldimine (1H) [Zn(C21H27N2O)2]·3CH3OH is described. The Zn (II) metallic centre presents a five-coordinate environment with a square-pyramidal distorted geometry (τ-factor 0.14). One ligand acts as tridentate and another ligand as bidentate [Zn(1-κ3N,N’,O)(1-κ2N,O)]·3CH3OH. The three methanol solvent molecules interact with the zinc complex by hydrogen-bonds (H-bonds). This structure was modelled with Density Functional Theory (DFT) calculations and a good correlation between the experimental parameters and the calculated ones was obtained. The X-ray diffraction single crystal structure of the Zn(II) complex with NN’O-donor pyridino-imino-phenolate ligand (1H) [Zn(1)2]·3CH3OH is described and compared with the modelled by DFT calculations.

中文翻译：

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Zn(II)-NN'O Schiff 碱配合物的晶体结构和 DFT 计算

描述了具有 NN'O-供体配体 N-(2-pyridyl)methyl-2-hydroxy-3,5-di-tert-butylbenzaldimine (1H) [Zn(C21H27N2O)2]·3CH3OH 的 ZnII 配合物的结构。Zn (II) 金属中心呈现五坐标环境，具有方形锥体扭曲几何形状（τ 因子 0.14）。一个配体作为三齿，另一个配体作为双齿[Zn(1-κ3N,N',O)(1-κ2N,O)]·3CH3OH。三个甲醇溶剂分子通过氢键（H 键）与锌络合物相互作用。这种结构是用密度泛函理论 (DFT) 计算建模的，并且获得了实验参数和计算参数之间的良好相关性。X 射线衍射单晶结构的 Zn(II) 配合物与 NN'O 供体吡啶基亚氨基苯酚配体 (1H) [Zn(1)2]·3CH3OH 被描述并与 DFT 计算建模进行比较。