Abstract The re-butyl alcohol solution of o-chlorobenzyl chloride and Sn was heated to reflux for 5 h to yield the tri-(o-chlorobenzyl) tin chloride. The crystal and molecular structures of the compounds were determined by X-ray diffraction study. The crystal is trigonal system, space group R-3 with a = b = 1.3583(4) ran, c =2.1147(8) ran, V = 3.3790(19) ran~3, Z = 6, μ(Mo Ko) = 16.11 cm~(-1), F(OOO) = 1572, R_1=0.0755. The bond lengths of Sn- C1 are 0.2148 and 0.220 nm, respectively. The bond lengths of Sn-Cl are 0.2528 and 0.2477 ran, respectively. The tin atom has a distorted tetrahedral geometry. The study on tide compound has been performed with ah irutio 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 the molecule and the molecule characteristics of some frontier molecular orbitals have been discussed.

Key words: ORGANO TIN COMPOUNDS;CRYSTAL STRUCTURE;AB INITIO CALCULATION, STABILITY;MOLECULAR ORBIT