Study on synthesis, crystal structure and quantum chemistry of the tri(o-chlorobenzyl)tin ferrocenecarboxylate

被引：0

作者：

Zhang, FX ^{[1
]}

Kuang, DZ ^{[1
]}

Xu, ZF ^{[1
]}

Wang, JQ ^{[1
]}

Feng, YL ^{[1
]}

机构：

[1] Hengyang Normal Univ, Dept Chem, Hengyang 421008, Peoples R China

来源：

CHINESE JOURNAL OF INORGANIC CHEMISTRY | 2002年 / 18卷 / 11期

关键词：

tri(o-chlorobenzyl)tin ferrocenecarboxylate; crystal structure; quantum chemistry calculation;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

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) nm(3), Z = 8, D = 1.623g (.) cm(-3), mu (Mo Kalpha) = 0.1631cm(-1), F(000) = 2896, R-1 = 0.0461, w R-2 = 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.

引用

页码：1127 / 1130

页数：4