摘要
测定了1,1-环丙烷二羧酸根二氨合铂([Pt(NH_3)_2CPrDCA]·H_2O)的晶体结构。晶体属正交晶系,空间群为Pnma,a=6.571(2),b=9.709(3),c=14.205(5)A,Z=4。用Patterson函数导出Pt原子坐标,经差值Fourier合成获得全部非氢原子坐标,用最小二乘法修正,最终R因子为0.058,采用U-B力场进行了[Pt(NH_3)_2CPrDCA]分子的简正坐标分析,振动基频的计算值与观测值符合,两者平均偏差5.63cm^(-1),最大误差15.7cm^(-1),证实了振动光谱的归属。
The title complex [Pt(NH3)2CPrDCA] crystallizes in the orthorhombic space group Pnma, with lattice parameters: a = 6.571(2),b = 9.709(3), c= 14.205(5)A, Z = 4. The structure was solved by Patterson and Fourier techniques and refined by least-squares to a final conventional R value of 0.058. U-B force field was used in a normal coordinate analysis. The calculated frequencies agree well with the observed values, with average difference 5.63 cm-1be-tween them or a mean deviation of less than 1.0%. The frequencies were assigned in terms of potential energy distributions among force constants. The nationality and the reliability of the result are discussed.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
1990年第3期287-294,共8页
Chinese Journal of Inorganic Chemistry
关键词
铂配合物
晶体结构
简正坐标分析
Pt complex crystal structure mormal coordinate analysis
