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Synthesis, X-Ray Crystallography and DFT Studies of Ni(II) Complex with Tetradentate

机译：Ni（II）与四齿配合物的合成，X射线晶体学和DFT研究

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摘要

The paper presents a combined experimental and computational study of new compound {Bis(2R)-2-hydroxy-3-(iminomethyl)cyclohexaol}benzene Nickel(II) complex. The structure of consists of isolated neutral molecules in which the nickel (II) center atom is situated in a slightly distorted square-planar surrounding, the complex was found as monoclinic space group P-1 with a = 12.133 (6), b=15.017 (7), c =15.393(7)?, α = 74.17, β = 70.92 (5), γ = 70.08 and Z = 4. The complex has been characterized via single-crystal X-ray diffraction and then the conformation of the molecular structure in the ground state has been calculated using the density functional theory (DFT) methods with generalised gradient approximation (Becke)(Lee–Yang–Parr) GGA BLYP level of theory often being used to obtain more exact results and TZP basis sets, frontier molecular orbitals (FMO) were investigated theoretically. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis shown the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital LUMO.
机译：本文提出了新的化合物{Bis（2R）-2-羟基-3-（亚氨基甲基）环己醇}苯镍（II）配合物的实验和计算研究相结合。的结构由孤立的中性分子组成，其中镍（II）中心原子位于略微扭曲的正方形平面周围，该配合物为单斜空间群P-1，a = 12.133（6），b = 15.017 （7），c ＝ 15.393（7）α，α＝ 74.17，β＝ 70.92（5），γ＝ 70.08和Z ＝ 4。该络合物已经通过单晶X射线衍射表征，然后由其构象确定。基态的分子结构已使用密度泛函理论（DFT）方法和广义梯度近似（Becke）（Lee-Yang-Parr）进行了计算，通常使用GGA BLYP的理论水平来获得更精确的结果和TZP基集，理论上研究了前沿分子轨道（FMO）。通过使用Dewar-Chatt-Duncanson模型，作为分子轨道（MO）分析的基础，显示出最高的占据分子轨道（HOMO）和最低的未占据分子轨道LUMO。

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