Synthesis, Crystal Structure and Quantum Chemistry of Tris[(2-methyl- 2-phenyl)propyl](2,4-dinitro-phenolato)tin  

作　　者：朱小明 冯泳兰 邝代治 张复兴 王剑秋 庾江喜 蒋伍玖 

机构地区：[1]Key Laboratory of Functional Organometallic Materials of Hengyang Normal University [2]Department of Chemistry and Material Science,Hengyang Normal University [3]Key Laboratory of Environmentally Friendly Chemistry and Applications,Ministry of Education [4]College of Chemistry,Xiangtan University

出　　处：《Chinese Journal of Structural Chemistry》2012年第9期1241-1246,共6页结构化学（英文）

基　　金：the Natural Science Foundation of Hunan Province (No. 11JJ3021);the Innovation Platform Open fund of Hunan Provincial Education Department (No.09K099 and No. 10K010) and a key project (No. 10A014);the Hunan Provincial Scientific Program (No.2010JT4041);the open fund of the Key Laboratory of Functional Organometallic Materials of Colleges of Hunan Province (No.10K02);Hengyang Municipal Scientific Program (2011KG56);the Youth Program of Hengyang Normal University (No. 11A28)

摘　　要：The tris[（2-methyl-2-phenyl）propyl]（2,4-dinitro-phenolato）tin was synthesized by the reaction of bis[tri（2-methyl-2-phenyl）propyltin] oxide with 2,4-dinitrophenol. The compound was characterized by IR, 1H NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with a = 0.9649（0）, b = 1.0087（8）, c = 3.4867（4） nm, β = 90.965（7） , Z = 4, V = 3.3933（7） nm3, Dc = 1.369 Mg·m-3, （MoKa） = 0.796 mm-1, F（000） = 1440, R = 0.0345 and wR = 0.0821. The tin atom has a distorted tetrahedral geometry. The 2D network structure of the complex is formed by hydrogen bonds and π-π effects. The stabilities, orbital energies and composition characteristics of some frontier molecular orbitals of the complexes have been investigated with the aid of G98W software.The tris[（2-methyl-2-phenyl）propyl]（2,4-dinitro-phenolato）tin was synthesized by the reaction of bis[tri（2-methyl-2-phenyl）propyltin] oxide with 2,4-dinitrophenol. The compound was characterized by IR, 1H NMR spectra and elemental analysis. The crystal structure has been determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with a = 0.9649（0）, b = 1.0087（8）, c = 3.4867（4） nm, β = 90.965（7） , Z = 4, V = 3.3933（7） nm3, Dc = 1.369 Mg·m-3, （MoKa） = 0.796 mm-1, F（000） = 1440, R = 0.0345 and wR = 0.0821. The tin atom has a distorted tetrahedral geometry. The 2D network structure of the complex is formed by hydrogen bonds and π-π effects. The stabilities, orbital energies and composition characteristics of some frontier molecular orbitals of the complexes have been investigated with the aid of G98W software.

关 键 词：tris[（2-methyl-2-phenyl）propyl] （2 4-dinitro-phenolato）tin（IV） synthesis crystal structure quantum chemistry 

分 类 号：O621.2[理学—有机化学]