摘要
通过吡啶-3-甲酸与双三苄基氧化锡反应,合成三苄基锡吡啶-3-羧酸酯。经IR、~1H NMR和元素分析表征。并用X-射线单晶衍射仪测定其晶体结构,属单斜晶系,空间群P2(1)/c,晶胞参数为:a=1.06160(7)nm,b=1.46940(10)nm,c=1.60558(11)nm,β=106.4830(10)°,Z=4,V=2.401.6(3)nm^3,Dc=1.422 g·cm^(-3),F(000)=1 040,μ(Mo Kα)=1.086 mm^(-1)。R_1=0.0247,ωR_2=0.0544。中心锡原子与周围原子形成五配位三角双锥结构,N与Sn之间的弱作用形成一维链配聚合物。经分子结构的量子化学计算,探讨化合物的稳定性、分子轨道能量、原子净电荷布居规律以及一些前沿分子轨道的组成特征。
Tribenzyltin pyridyl-3-carboxylate was synthesized by the reaction of pyridyl-3- carboxlic acid with theμ-tribenzyltin oxid, and characterized by IR,~1H NMR spectra and elemental analysis.The crystal structure was determined by X-ray single crystal diffraction. The crystal belongs to monoclinic,space group P2（1）/c.with unit cell parameters：a = 1.06160（7） nm,b = 1.469 40（10） nm,c = l.605 58（11） nm,β=106.483 0（10）°,Z =4,V=2.401.6（3） nm3,Dc = 1.422 g cm-3,F（000） =1 040,μ（Mo Kα） = 1.086 mm-1,R1 =0.024 7,ωR2 =0.054 4.In crystal,the tin atom rendered five-coordinat in trigonal bipyramidal structure,into one-dimensionl chain polymers.The study on title compound has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set.The stabilities of the compound,the orbital energies,the population of atomic net charges and composition characteristics some frontier molecular orbital have been investigated.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2010年第7期954-958,共5页
Computers and Applied Chemistry
基金
湖南省科技计划(2008FJ3026)
湖南省教育厅重点(06A009)项目
湖南省高校"十一五"重点建设学科和重点实验资助项目
关键词
三苄基锡吡啶3-羧酸酯
合成
晶体结构
量子化学
tribenzyltin pyridyl-3-carboxylate
synthesis
crystal structure
quantum chemistry
