四(对氯苄基)锡的合成、结构和量子化学研究

Study on Synthesis, Crystal Structure and Quantum Chemistry of the Tetra(p-Chlorobenzyl)Tin

The tetra(p-chlorobenzyl)tin has been synthesized via reaction of p-chlo robenzyl chloride with Sn and structurally determined by X-ray diffraction met hod. The crystal belongs to orthorhombic space group Fdd2 with a=2.1243(6), b=2. 2136(6), c=1.1242(3)nm,V=5.286(2)nm3, Z=8, Dx=1.560Mg·m-3, ì(MoKá)=13.86 cm-1,F(000)=2480,find R=0.0331 for 2191 unique reflection . The bo nd lengths of Sn-C is 0.2167,0.2183nm,respectively.The tin atom has a distorte d tetrahedral geometry. The study on title compound has been performed,with ab i nitio calculation by means of G98W package and taking Lanl2dz basis set.The stab ilities of the compound,some frontier molecular orbital energies,the populations of the atomic net charges in compound and composition characteristics of some f rontier molecular orbitals have been investigated. CCDC:180868.

The tetra( p-chlorobenzyl) tin has been synthesized via reaction of p-chlorobenzyl chloride with Sri and structurally determined by X-ray diffraction method. The crystal belongs to orthorhombic space group Fdd2 with a = 2.1243 (6), b = 2.2136(6), c = 1.1242(3) nm, V = 5.286(2) nm(3), Z = 8, D-x = 1.560Mg . m(-3), mu(MoKalpha) = 13.86cm(-1), F(000) = 2480, find R = 0.0331 for 2191 unique reflection [I > 2 sigma(I)]. The bond lengths of Sn-C is 0.2167, 0.2183nm, respectively. The tin atom has a distorted tetrahedral geometry. The study on title compound has been performed, with ab initio calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the compound, some frontier molecular orbital energies, the populations of the atomic net charges in compound and composition characteristies of some frontier molecular orbitals have been investigated.