Syntheses, Crystal Structures and Quantum Chemistry of Tri(3,5-difluorobenzyl) tin Chloride and Tetra(o-chlorobenzyl)tin

Tri(3.5-difluorobenzyl)tin chloride (1) and tetra(o-chlorobenzvl)tin(2) have been synthesized. The crystal structures of the compounds were determined by X-ray diffraction. The crystal 1 belongs to monoclinic space group C2/c with a=1.858 33(11) nm, b=1.140 98(7) nm.c=2.690 06 (16) nm, beta=109.288(10), V=5.383 6(6) nm(3),Z=8, D=1.532 g.cm(-3),mu(Mo K alpha)=13.61 cm(-1),F(000)=2 480,R-1=0.085 1,wR(2)=0.168 1. The crystal 2 belongs to monoclinic space group P2lm with a=0.585 54(5) rim,b=1.969 74(18) nm.c=0.857 86(8) nm,beta=95.204 0(10)degrees, V=0.985 34(15) nm(3),Z=2, D,.= 1.805 g.cm(-3),mu(Mo K alpha)= 14.91 cm-(1),F(000)=524, R-1=0.0540. wR(2)=0.163 9. The tin atoms have a distorted tetrahedral geometry. The study on two compounds have been performed with quantum chemistry calculation. The stabilities. some frontier molecular orbital energies and composition characteristics of some frontier molecular orbital of the compound have been investigated. The thermal stability of the compounds were tested. CCDC: 1533663, 1; 1533662, 2.