物理化学学报 >> 1986, Vol. 2 >> Issue (02): 97-102.doi: 10.3866/PKU.WHXB19860201

研究论文    下一篇

N-[2-(2-吡啶)乙基]苯胺及其CoCl2配合物的晶体结构及配体的构象研究

王洪辉; 白春礼; 竺迺珏; 傅亨; 唐有祺; 袁国卿; 陈荣耀   

  1. 中国科学院化学所晶体结构实验室; 中国科学院化学所金属有机化学实验室
  • 收稿日期:1985-05-10 修回日期:1985-10-11 发布日期:1986-04-15

CRYSTAL STRUCTURES OF N-(2-(2-PYRIDYL)-ETHYL)ANILINE AND ITS CoCl2 COMPLEX AND CONFORMATION STUDY OF THE LIGAND

Wang Honghui; Bai Chunli; Zhu Naijue; Fu Heng; Tang Youqi; Yuan Guoqing; Chen Rongyao   

  1. Laboratory of Crystal Structure; Institute of Chemistry, Academia Sinica; Laboratory of Organometallic Chemistry, Academia Sinica
  • Received:1985-05-10 Revised:1985-10-11 Published:1986-04-15

摘要: 本文制备了二氯[N-(2-吡啶乙基)苯胺]钴配合物, 并用X射线衍射法测定了配合物及配体的晶体结构。结合EHMO和DPCILO计算, 从能量角度, 跟踪配体从构象1(配体的晶态构象)变至构象2(配体在配合物中的晶态构象)的变化过程。

Abstract: The complex of Co(C_(13)H_(14)N_2)Cl_2 was prepared and crystal structures of the Iigand and the complex were determined by X-Ray diffraction. The crystallogr- aphic data and atomic coordinates with equivalent isotropic of the two structures are listed in Table 1 and Table 2 respectively. The tetrahedral coordination is found in the complex of Co(C_(13)H_(14)N_2)Cl_2. The torsion angle between pyridine ring and benzene ring is 5.0° in C_(13)H_(14)N_2 and 73.7° in Co(C_(13)H_(14)N_2)Cl_2. The confor- mations of the ligand in two crystal structures are very different (see Fig.2). The differences of the torsion angles of τ_1, τ_2, τ_3 and τ_4 between conformation 1 (conformation of C_(13)H_(14)N_2 in crystal state) and conformation 2 (conformation of C_(13)H_(14)N_2 in Co(C_(13)H_(14)N_2)Cl_2 crystal state) are 22.5°, 79.1°, -113.2° and 63.3° respectively. EHMO and DPCILO calculations were applied to describe the change of ligand conformations.