期刊论文

中文

应用化学

1000-0518

2015

32

10

1120-1126

10.11944/j.issn.1000-0518.2015.10.150055

(15K107):湖南省高校创新平台开放基金项目 (11JJ3021):湖南省自然科学基金项目 :湖南省重点学科基金、湖南省高校科技创新团队支持计划和湖南省高校重点实验室开放基金 (12K124):Hu'nan Province University Innovation Platform of Open Fund Project (11JJ3021):Hu'nan Provincial Natural Science Foundantion of China :Hu'nan Province University Science & Technology Innovation Team, Hu'nan Provincial Key Laboratory Foundantion of China

本校为第一机构

三环己基氢氧化锡与L-扁桃酸(物质的量比1∶ 1)在苯和乙醇混合溶剂中反应合成了三环己基锡L-扁桃酸酯。经X射线衍射方法测定了其晶体结构,配合物属斜方晶系,空间群为P2_1 2_1 2_1,晶体学参数a = 0.80825(4)nm,b = 1.77151(8)nm,c = 1.8385(2)nm,α = β = γ = 90°,V = 2.6324(2)nm~3, Z = 4,D_c = 1.310 g /nm~3, μ(MoKα)= 9.92 cm~(-1),F(000)= 1080,R_1 = 0.0472,wR_2 = 0.1341。中心锡原子与环己基碳原子和氧原子构成畸型四面体。对其结构进行量子化学从头计算,探讨了配合物的稳定性、分子轨道能量以及一些前沿分子轨道的组成特征。研究了配合物的热稳定性、电化学性能、圆二色谱和体外抗...

Tricyclohexyhin L-mandeliate was synthesized by the reaction of tricyclohexyhin hydroxide with L-mandelic acid. Its structure has been determined by X-ray single crystal diffraction. The crystal is orthorhombic with space group P212121 , a = 0. 80825 （4） nm, b = 1.77151 （8） nm, c = 1. 8385 （2） nm, α =β =γ =90°, V=2. 6324（2） nm3, Z =4, Dc = 1. 310 g/nm3, μ（MoKa） =9.92 cm-1, F（000） = 1080, R1 = 0.0472, wR2 = 0. 1341. The tin atom has a distorted tetrahedral geometry. The stability of tricyclohexyhin L-mandeliate, its orbital ener...