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

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, M_r = 857.81, Z = 8, D_c= 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.