引用本文:
王洪辉, 白春礼, 竺迺珏, 傅亨, 唐有祺, 袁国卿, 陈荣耀. 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[J]. 物理化学学报,
1986, 2(02): 97-102.
doi:
10.3866/PKU.WHXB19860201
Citation: Wang Honghui, Bai Chunli, Zhu Naijue, Fu Heng, Tang Youqi, Yuan Guoqing, Chen Rongyao. CRYSTAL STRUCTURES OF N-(2-(2-PYRIDYL)-ETHYL)ANILINE AND ITS CoCl2 COMPLEX AND CONFORMATION STUDY OF THE LIGAND[J]. Acta Physico-Chimica Sinica, 1986, 2(02): 97-102. doi: 10.3866/PKU.WHXB19860201
Citation: Wang Honghui, Bai Chunli, Zhu Naijue, Fu Heng, Tang Youqi, Yuan Guoqing, Chen Rongyao. CRYSTAL STRUCTURES OF N-(2-(2-PYRIDYL)-ETHYL)ANILINE AND ITS CoCl2 COMPLEX AND CONFORMATION STUDY OF THE LIGAND[J]. Acta Physico-Chimica Sinica, 1986, 2(02): 97-102. doi: 10.3866/PKU.WHXB19860201
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
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。
English
CRYSTAL STRUCTURES OF N-(2-(2-PYRIDYL)-ETHYL)ANILINE AND ITS CoCl2 COMPLEX AND CONFORMATION STUDY OF THE LIGAND
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.
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