Co(Ⅱ)(pmida)(pica)配合物的合成与结构表征

Synthesis and Structural Characterization of Co(Ⅱ)(pmida)(pica)Complex

通过溶液法合成一个二维Co(Ⅱ)配合物Co(pmida)(pica)(H2pmida=2-氨甲基-N,N′-二乙酸吡啶,Hpica=2-吡啶甲酸),并采用X射线单晶衍射法、红外光谱和电子光谱对配合物进行表征.结果表明:在标题配合物中,中心原子Co(Ⅱ)呈扭曲的N3O3八面体配位构型;晶体相邻分子间存在C-H…π边对面作用和π-π相互作用,使得沿b轴方向看,配合物形成两条平行的波浪形链条.运用Gaussian 03程序,以配合物的晶体结构数据为模型,3-21G标准基为基组,采用HF(Hartree-Fock)方法从头算,对晶体进行量子化学计算,所得结果与光谱分析相符.

A new metal coordination complex Co（pmida）（pica） （H2pmida=N-（2-pyridylmethyl）iminodiacetic acid, Hpica= 2-picolinic acid）, has been synthesized by solution method and characterized by X-ray single crystal diffraction, FTIR and electron spectroscopy. The cobalt atom in the title complex is coordinated with two pyridine nitrogen atoms one ami- dogen nitrogen atom and three carbonyl oxygen atoms forming a distorted octanhedral arangement and four chelating five membcred rings. There are two chain structures through the C--H…π and π-π interactions in the neighboring ligands. The ab-initio Gaussian 03 calculations with Hartree-Fork method showed that the results keep in line with electronic spectra.