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测定了 cis-双(氯乙酸)-2,3-二甲基-2,3-丁二胺合铂,cis-[Pt DMBA(ClCH_2CO_2)_2]配合物的晶体和分子结构.晶体的空间群为 P2_12_12_1.晶胞参数 a=9.866(4)(?),b=16.356(2)(?),c=19.501(4)(?);Z=8.由 Patterson 函数导出 Pt 原子坐标参数,Fourier 和差值 Fourier 电子密度函数法得到全部非氢原子坐标参数,用块矩阵最小二乘法精修所有的结构参数,最终一致性因子 R值为0.061.每个分子中,Pt(Ⅱ)取四配位平面四边形构型.DMBA 以双齿与 Pt(Ⅱ)螯合成五元环.分子中 N—Pt—N 和 O—Pt—O 的平均键角分别为 80.3°和80.8°.由于 DMBA 螯合配位,使平面正方形畸变,与 Pt 配位的两个氯乙酸根的键合原子间距离为2.6(?).用 CNDO/2方法研究了配合物电子结构,解释了配合物具有较特殊的 O—Pt—O,N—Pt—O 键角的原因.并讨论了配合物的结构与抗癌活性间的关系.
The crystal and molecular structure of cis-bis (chloroacetic acid) -2,3-dimethyl-2,3-butanediamine platinum and cis- [Pt DMBA (ClCH_2CO_2) Is P2_12_12_1. The cell parameters a = 9.866 (4) (?), B = 16.356 (2) (?), C = 19.501 (4) (?); Z = 8. The atomic parameters of Pt are derived from the Patterson function, And the difference Fourier electron density function method to obtain all non-atomic coordinates of the atoms, and all the structural parameters were refined by the least square method of the block matrix. The final concordance factor R was 0.061. For each molecule, Pt (Ⅱ) DMBA chelate with Pt (Ⅱ) into five-membered ring.The average bond angles of N-Pt-N and O-Pt-O in the molecule are 80.3 ° and 80.8 °, respectively.DMBA chelated The square of the plane is distorted and the distance between the two chloroacetates bound to Pt is 2.6 (?). The electronic structures of the complexes were studied by CNDO / 2, which explained that the complexes have special O-Pt-O, N-Pt-O bond angle and the relationship between the structure of the complex and anticancer activity was discussed.