Abstract

A combined experimental and theoretical study on a new complex [NiL(NCS)], derived from the Schiff base ligand HL, (E)-2-methoxy-6-(((pyridin-2-ylmethyl)imino)methyl)phenol is described herein. X-ray structure reveals that metal center of the complex has a square planar environment with a N₃O donor set from the ligand and terminal thiocyanate anion. In the solid state, π–π stacking interactions lead to a one-dimensional arrangement with alternating short and long Ni…Ni distances. The different isomeric forms of the ligand can provide alternative molecular structures for the nickel(II) complex. Density functional theory calculations at B3LYP/6-311+G(d,p) level were performed to elucidate the structure and stability of the possible isomeric forms of the complex.

中文翻译：

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结合实验和计算方法研究具有三齿席夫基配体的新型镍 (II) 复合物的结构

摘要

对衍生自席夫碱配体 HL、(E)-2-甲氧基-6-((((pyridin-2-ylmethyl)imino)methyl)phenol 的新配合物 [NiL(NCS)] 进行了实验和理论联合研究在此描述。X 射线结构显示配合物的金属中心具有方形平面环境，其中 N ₃ O 供体由配体和末端硫氰酸根阴离子组成。在固态下，π-π 堆积相互作用导致一维排列，具有交替的短长 Ni…Ni 距离。配体的不同异构形式可以为镍 (II) 配合物提供替代的分子结构。B3LYP/6-311+G( d , p) 水平以阐明复合物可能的异构形式的结构和稳定性。