Synthesis, Crystal Structure and Quantum Chemistry Study of Tri(o-bromobenzyl)tin Ferrocenecarboxylate  

作　　者：王剑秋 邝代治 曾荣英 张复兴 冯泳兰 陈志敏 

机构地区：[1]Department of Chemistry and Materials Science, Hengyang Normal University

出　　处：《Chinese Journal of Structural Chemistry》2007年第6期674-678,共5页结构化学（英文）

基　　金：Supported by the Key Foundation of Education Committee of Hunan Province (06A009);the Natural Science Foundation of Hunan Province (05JJ40015, 06JJ50022)

摘　　要：A novel complex tri（o-bromobenzyl）tin ferrocenecarboxylate has been synthesized and its crystal structure was determined by X-ray diffraction. It belongs to orthorhombic, space group Pbca with a = 1.1340（3）, b = 1.7823 （4）, c = 3.0119（8） nm, V = 6.088（3） nm^3, Mr = 857.81,Z = 8, Dc = 1.872 g/cm^3,μ（MoKα） = 52.63 cm^-1, F（000） = 3328, R = 0.0683 and wR = 0.1057. The tin atom adopts a distorted tetrahedral coordination geometry. Further studies on the title complex have been performed with quantum chemistry calculation at the Lanl2dz basis set level using G98W package. The stability of the complex, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.A novel complex tri（o-bromobenzyl）tin ferrocenecarboxylate has been synthesized and its crystal structure was determined by X-ray diffraction. It belongs to orthorhombic, space group Pbca with a = 1.1340（3）, b = 1.7823 （4）, c = 3.0119（8） nm, V = 6.088（3） nm^3, Mr = 857.81,Z = 8, Dc = 1.872 g/cm^3,μ（MoKα） = 52.63 cm^-1, F（000） = 3328, R = 0.0683 and wR = 0.1057. The tin atom adopts a distorted tetrahedral coordination geometry. Further studies on the title complex have been performed with quantum chemistry calculation at the Lanl2dz basis set level using G98W package. The stability of the complex, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbitals have been investigated.

关 键 词：tri（o-bromobenzyl）tin ferrocenecarboxylate synthesis crystal structure 

分 类 号：O627.81[理学—有机化学]