配合物[Ni(Pht)(Medpq)(H2O)3]n的水热合成、表征及自然键轨道(NBO)分析

采用水热法合成了一种新型金属配合物Ni(Pht)(Medpq)(H2O)3]n(1)(Pht=phthalic acid,Medpq=2-methyldipyrido3,2-f∶2′,3′-h]quinoxaline),并对其进行了元素分析、红外光谱、热重表征、X射线单晶衍射测定和理论计算。在晶体中,Ni(Ⅱ)与来自于Medpq分子上的2个氮原子,邻苯二甲酸上的1个氧原子及来自于3个不同的配位水分子上的3个氧原子配位,形成畸变的八面体构型。整个晶体由Pht-Ni-Medpq单元组成零维结构。应用Guassian03W程序,在HF/LANL2DZ水平上对标题化合物的自然键轨道(NBO)进行了分析,结果表明Ni(Ⅱ)与配位原子间的价键类型都属于共价键范畴。

Hydrothermal Synthesis, Characterization and Natural Bond Orbital(NBO) Analysis of [Ni(Pht)(Medpq)(H2O)3]n Complex

A metal-organic complex Ni(Pht)(Medpq)(H2O)3]n (1) (Pht=phthalic acid, Medpq=2-methyldipyrido3,2-f:2',3'-h]quinoxaline) has been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, TG, single-crystal X-ray diffraction and theoretical calculations. In the crystal structure, the nickel atom is hexa-coordinated with two nitrogen atoms from Medpq ligand, one oxygen atom from Pht ligand and three oxygen atoms from three different coordination water molecules, assuming a slightly distorted octahedral geometry. Furthermore, it exhibits a zero-dimensional structure with Pht-Ni-Medpq as building units. Natural bond orbital (NBO) analysis was performed by using the NBO method built in Gaussian03 Program. The calculation results show there is the obvious covalent interaction between the coordinated atoms and Ni(Ⅱ) ion.