Synthesis,Crystal Structure and Quantum Chemistry of Dibutyltin 3,4-Dimethoxybenzotate Compound  

作　　者：张复兴 王剑秋 邝代治 冯泳兰 许志锋 张志坚 张可 

机构地区：[1]Department of Chemistry and Material Science,Hengyang Normal University [2]Key Laboratory of Functional Organometallic Materials of Hengyang Normal University,College of Hunan Province [3]Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province

出　　处：《Chinese Journal of Structural Chemistry》2010年第10期1529-1535,共7页结构化学（英文）

基　　金：Project supported by the Key Foundation of Education Committee of Hunan Province (10A014,10K010);Key Subject Foundation of Hunan Province and SRTP Foundation of Hunan Province

摘　　要：The dibutyltin 3,4-dimethoxybenzotate compound {[（3,4-（CH3O）2C6H3COO） Sn（Bu-n）2]2O}2 has been synthesized by the reaction of dibutyltin oxide with 3,4-dimethoxybenzoic acid. Its structure was determined by X-ray single-crystal diffraction. The crystal belongs to the triclinic system,space group P1 with a = 1.2003（2）,b = 1.2821（3）,c = 1.3666（3） nm,α = 80.50（3）,β = 65.56（3）,γ = 73.36（3）°,Z = 2,V = 1.8318（6） nm3,Dc = 1.530 Mg·m-3,μ（MoKa） = 1.413 mm-1,F（000） = 860,R = 0.0554 and wR = 0.1092. In the complex,each tin atom adopts a distorted tigonal bipyramidal structure,and the dimer structure is shaped by one Sn2O2 planar four-membered ring. The stabilities of the title complex,along with its orbital energies and composition characteristics of some frontier molecular orbitals have been investigated by means of quantum chemistry calculation methods.The dibutyltin 3,4-dimethoxybenzotate compound {[（3,4-（CH3O）2C6H3COO） Sn（Bu-n）2]2O}2 has been synthesized by the reaction of dibutyltin oxide with 3,4-dimethoxybenzoic acid. Its structure was determined by X-ray single-crystal diffraction. The crystal belongs to the triclinic system,space group P1 with a = 1.2003（2）,b = 1.2821（3）,c = 1.3666（3） nm,α = 80.50（3）,β = 65.56（3）,γ = 73.36（3）°,Z = 2,V = 1.8318（6） nm3,Dc = 1.530 Mg·m-3,μ（MoKa） = 1.413 mm-1,F（000） = 860,R = 0.0554 and wR = 0.1092. In the complex,each tin atom adopts a distorted tigonal bipyramidal structure,and the dimer structure is shaped by one Sn2O2 planar four-membered ring. The stabilities of the title complex,along with its orbital energies and composition characteristics of some frontier molecular orbitals have been investigated by means of quantum chemistry calculation methods.

关 键 词：DIBUTYLTIN 3 4-dimethoxybenzoic acid SYNTHESIS crystal structure ab initio method 

分 类 号：O621.2[理学—有机化学]