二茂铁甲酸(三邻氯苄基)锡配合物的合成、结构和量子化学研究  

Study on Synthesis, Crystal Structure and Quantum Chemistry ofthe Tri(o chlorobenzyl)tin Ferrocenecarboxylate

作　　者：张复兴[1] 邝代治[1] 许志锋[1] 王剑秋[1] 冯泳兰[1] 

机构地区：[1]衡阳师范学院化学系,衡阳421008

出　　处：《无机化学学报》2002年第11期1127-1130,共4页Chinese Journal of Inorganic Chemistry

基　　金：湖南省自然科学基金资助项目(No.00JJY2010);湖南省教育厅重点资助项目(No.00A004)。

摘　　要：The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267.The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267.

关 键 词：配合物 合成 二茂铁甲酸(三邻氯苄基)锡 晶体结构 量子化学 

分 类 号：O614.432[理学—无机化学] O641.121[理学—化学]