论文部分内容阅读
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 belongs to orthorhombic with space group Pbca with a = 0.1242 (5), b = 1.7242 ), c = 3.0583 (13) nm, V = 5.928 (4) nm3, Z = 8, Dc = 1.623 g · cm -3, μ (MoKα) = 0.1631 cm -1, F (000) = 2896, The bond lengths of SnC is 0.2148 (4), 0.2152 (6) and 0.2176 (5) nm, respectively. The SnO is 0.2073 (4) nm. The tin atoms have 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.