摘要
用Ni(ClO4)2合成了高氯酸阴离子和三邻菲啰啉合镍阳离子组成的盐晶体,晶体结构由X射线衍射确定.晶体属P21/n空间群,a=0.9388(2)nm,b=3.0139(5)nm,c=1.2974(2)nm,β=111.054(3)°,V=3.426(1)nm3.采用hyperchem程序包的半经验方法ZINDO/1计算了该配合物的最优化结构,原子电荷分布很好地佐证了晶体结构的配位环境.
A new complex [Ni(phen)3](ClO4)2 was synthesized by transition metal Ni2+ with phen(1,10-phenanthroline). The crystal structure of the complex was determined by X-ray diffraction. The complex crystalizes in monoclinic system, space group P21/n with a=0.9388(2) nm, b=3.0139(5) nm, c=1.2974(2) nm, β=111.054(3)°, V=3.426(1) nm3. Quantum chemistry calculation was performed to the complex by using semi-empirical method with ZINDO/1 of hyperchem 7.0 program package. The optimized structure has been investigated. Atomic charge distribution results provided a good testimony for the coordination condition in the crystal structure.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2006年第7期856-859,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金(50372028)
江苏省科学基金委
南京大学配位化学国家重点实验室开放基金资助项目
关键词
单核镍配合物
晶体结构
红外光谱
量化计算
Mononuclear nickel complex, Crystal structure, IR spectrum, Quantum chemistry calculation
