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。
The complex of Co(CHN)Clwas 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(CHN)Cl.The torsion angle between pyridine ring and benzene ring is 5.0° in CHNand 73.7° in Co(CHN)Cl.The confor- mations of the ligand in two crystal structures arc very different (see Fig.2). The differences of the torsion angles of τ,τ,τand τbetween conformation 1 (conformation of CHNin crystal state) and conformation 2 (conformation of CHNin Co(CHN)Clcrystal 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.
出处
《物理化学学报》
SCIE
CAS
1986年第2期97-102,共6页
Acta Physico-Chimica Sinica
