中文摘要：

为了探究cis-[Ni（NCS）：tren][tren：三（2-氨基乙基）胺]的手性来源，本文采用单晶X射线衍射、溶液紫外-可见-近红外（UV-Vis-NIR）光谱、固体紫外圆二色（CD）光谱和粉末X射线衍射（XRD）等对cis-[Ni（NCS）2tren]的一对手性晶体进行了表征．研究结果表明：该手性晶体由结晶过程中的镜面对称性破缺而形成：三角架型配体tren配位后的特殊手性构象（66x，XX6）是cis-[Ni（NCS）2tren]的主要手性来源．络合物固体紫外CD谱所呈现的Cotton效应可能来自其螯环手性构象以及手性金属中心对NCS-配体的π-π跃迁和荷移跃迁生色团的手性微扰．对20批次合成产物进行固体CD检测的统计结果表明：它们的对映体过量（ee）值在39％-100％之间．

英文摘要：

In order to explore the chiral origin of cis-[Ni（NCS）2tren] [tren： tris（2-aminoethyl） amine], a pair of chiral crystals of cis-[Ni（NCS）2tren] was characterized by X-ray single crystal structural analysis, solution UV-Vis-near infrared （NIR） spectroscopy, solid state UV-circular dichiroism （CD）, and powder X-ray diffraction （XRD） spectra. The results indicated that the chiral crystals of cis-[Ni（NCS）2tren] were obtained by mirror symmetry-breaking crystallization, and the special chiral ring conformations （δδλ, λλδ） of the coordinated tripod-type tren ligands are responsible for the chiral origin of cis-[Ni（NCS）2tren]. The Cotton effects of Ni（11） complexes in the solid-state UV-CD spectra are presumably attributed to the π-π＊ and charge-transfer chromophores of the NCS- ligands by the chiral perturbation of the helical ring conformations and metal-centered chirality. According to the statistical results of solid-state CD spectra of cis-[Ni（NCS）2tren] for twenty batch syntheses, their enantiomeric excess （ee） values are between 39% and 100%.