三(2,4-二氯苄基)氯化锡二甲基甲酰胺配位聚合物的合成和结构  

Synthesis and Structure of tris(2,4-Dichlorobenzyl)tin Chloride-N,N-Dimethylformamide Coordination Polymer

作　　者：邝代治 张复兴 杨春林 朱小明 谭宇星 KUANG Dai-zhi;ZHANG Fu-xing;YANG Chun-lin;ZHU Xiao-ming;TAN Yu-xing(College of Chemistry and Materials Science,Hengyang Normal University,Key Laboratory of Functional Metal-Organic Compounds of Hunan Province,Key Laboratory of Functional Organometallic Materials of Hengyang Normal University,College of Hunan Province,Hengyang Hunan 421008,China)

机构地区：[1]衡阳师范学院化学与材料科学学院,功能金属有机化合物湖南省重点实验室,功能金属有机材料湖南省普通高等学校重点实验室,湖南衡阳421008

出　　处：《衡阳师范学院学报》2020年第3期62-69,共8页Journal of Hengyang Normal University

摘　　要：在微波甲醇溶剂热中,三(2,4-二氯苄基)氯化锡与二甲基甲酰胺反应,合成三(2,4-二氯苄基)氯化锡二甲基甲酰胺配位物,经红外光谱、核磁共振(1H,13C NMR)和X-射线衍射表征结构。配合物晶体为单斜晶系,空间群P2(1)/c,a=1.453 13(10) nm,b=1.443 84(10) nm,c=1.364 25(9) nm,β=94.525 0(10)°,Z=4,V=2.853 4(3)nm^3,Dc=1.646 mg·m^-3,μ(MoKα)=1.570 mm^-1,F(000)=1 400,S=1.003,Δρmax=4654 e.nm^-3,Δρmin=-980 e.nm^-3,R=0.060 2,wR=0.178 4。在配合物中,锡原子呈五配位畸变三角双锥构型。分子间的弱作用,形成二维超分子配位聚合物结构。以晶体分子结构为模型,进行了分子构象分析,探讨配合物分子构型的稳定性;用Hirshfeld Surface分析方法计算了分子间相互作用的贡献。In this paper,the tris(2,4-dichlorobenzyl)tin chloride-N,N-dimethylformamide were synthesized by the raction of the tris(2,4-dichlorobenzyl)tin chloride with N,N-dimethylformamide in microwave methanol solvothermal.The structure was characterized by IR,(1H,13C)NMR spectra,and their crystal molecular structure is determined by X-ray diffraction analysis method.The crystal are monoclinic,space group P2(1)/c with a=1.45313(10)nm,b=1.44384(10)nm,c=1.36425(9)nm,β=94.5250(10)°,Z=4,V=2.8534(3)nm^3,Dc=1.646 mg·m^-3,μ(MoKα)=1.570 mm^-1,F(000)=1400,S=1.003,Δρmax=4.654 e.Å^-3,Δρmin=-0.980 e.Å-3,R=0.0602,wR=0.1784.In the complex,the tin atom has a five coordinated distorted triangular bipyramid.The weak interaction between molecules forms a two-dimensional supramolecular coordination polymer structure.Taking crystal molecular structure as a model,the molecular conformation analysis was carried out to explore the stability of the molecular configuration of the complex,and the contribution of intermolecular interaction was calculated by Hirshfeld surface method.

关 键 词：三(2 4-二氯苄基)氯化锡二甲基甲酰胺 结构 构象 Hirshfeld表面分析 

分 类 号：TP393[自动化与计算机技术—计算机应用技术]