1-(对甲苯基)-2-(三对甲苯基-5-亚磷酰基)乙醛的汞(Ⅱ)配合物的X射线晶体学、光谱表征和理论计算研究（英文）

X-ray Crystallography, Spectral Characterization and Computational Studies of Mercury(Ⅱ) Complex with 1-( p-Tolyl)-2-(tri-p-tolyl-λ~5-phosphanylidene)ethan-1-one

通过2-溴-1-(对甲苯基)乙醛与三(对甲苯基)膦的反应制备α-磷配体:1-(对甲苯基)-2-(三对甲苯基-5-亚磷酰基)乙醛(L)。氯化镉和溴化汞与L分别反应,生成配合物[Cd(L)Cl_2]_2(C1)和[Hg(L)(μ_2-Br)Br]_2(C2)。用IR和NMR(~1H,^(13)C,^(31)P)对配合物进行了表征。通过单晶X射线衍射测定了C2的结构,并在B3LYP/6-31G~*水平对C2的结构进行了DFT计算研究,以揭示C2的复合反应位点与Schiff碱等亲核基团的相互作用。

The α-phosphorus ligand 1-( p-tolyl)-2-(tri-p-tolyl-λ5-phosphanylidene)ethan-1-one (L) was prepared by the reaction of 2-bromo-1-( p-tolyl)ethan-1-one with tri( p-tolyl) phosphine. The reactions of L with cadmium chloride and mercury bromide resulted in [Cd(L)Cl2]2 (C1) and [Hg(L)(μ2-Br)Br]2 (C2), respectively. The complexes were characterized by IR and NMR (1H, 13C, 31P). The structure of C2 was detected by single crystal X-ray diffraction and its DFT computational studies at B3LYP/6-31G^* level were also performed to reveal the interaction between the reaction site of complex C2 and nucleophilic groups such as Schiff base. CCDC: 1437693, C2.