μ-氧-双{三[邻氯(氟)苄基]锡}的合成、结构和量子化学研究

The tri(o-chlorobenzyl)tin chloride as well as the tri(o-fluorobenzyl)tin was treated with aqueous solution of NaOH to formed the μ-oxygen-bis[tri(o-chlorobenzyl)tin] and μ-oxygen-bis[tri(o-fluorobenzyl)tin], respectively. The crystal and molecular structures of compound were determined by X-ray diffraction. The crystal(1) belongs to triclinic space group P1 with a=1.0195(5), b=1.0951(6), c=1.0986(6)nm, α=118.250(7), β=104.923(7), γ=99.534(8)°, V=0.9827(9)nm³,Z=1, D_x=1.701g·cm^-3, μ(MoKα)=17.12cm^-1, F(000)=498, R₁=0.0680, wR₂=0.13014. The crystal(2) are triclinic, space group P1 with a=0.9635(3), b=1.0797(4), c=1.0852(3)nm, α =105.807(5), β=90.551(6), γ=116.382(5)°, V=0.9619(6)nm³, Z=2, D_x=1.595g·cm^-3, μ(MoKα)=13.62cm^-1, F(000)=458, R₁=0.0268, wR₂=0.0674. The bond lengths of Sn-C is 0.2128(9)～2.162(12)nm and 0.2155(4)～0.2162(3)nm, and the Sn-O is 0.1901nm and 0.19166(6)nm, respectively. The bond angle Sn-O-Sn is 180.0(0)°. The tin atom has a distorted tetrahedral geometry. The composition characteristics of some frontier molecular orbitals have been investigated by means of G98W package and taking Lanl2dz basis set. (1) CCDC:184751,(2) CCDC:187572.

Studies on Synthese, Crystal Structures and Quantum Chemistry of the μ-Oxygen-Bis [ Tri (o-Chlorobenzyl) tin ] andμ-Oxygen-Bis [ Tri ( o-Fluorobenzyl ) tin ]