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 com- plex 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 com- position characteristics of some frontier molecular orbitals have been investigated.
[Zeng, Rong-Ying; 许志锋; 屈景年; 李俊华] Department of Chemistry and Material Science, Hengyang Normal University, Hengyang 421008, China;[陈晓东] Analytical and Testing Centre, Guangzhou Research Institute of Non-Ferrous Metals, Guangzhou 510651, China
Department of Chemistry and Material Science, Hengyang Normal University, China