Syntheses, Crystal Structures and Quantum Chemistry of Tri(3,5-dimethylbenzyl)tin Chloride and Tetra(m-cyanobenzyl)tin

The tri(3,5-dimethylbenzyl)tin chloride (1) and the tetra(m-cyanobenzyl)tin (2) have been synthesized. The crystal structures of the complexes were determined by X-ray diffraction. The crystal of 1 belongs to monoclinic space group P2(1)/m with a=0.584 03(4) nm, b=1.966 37(14) nm, c=0.856 46(5) nm, beta=95.138(3)degrees, V=0.979 62(11) nm(3), Z=2, D-c=1.735 g.cm(-3), mu(Mo K alpha)=14.53 cm(-1), F(000)=524, R-1=0.043 7, wR(2)=0.123 2. The crystal 2 belongs to monoclinic space group C2/c with a=1.692 21(12) nm, b=1.167 41(8) nm, c=1.539 41(11) nm, beta=116.615(10)degrees, V=2.718 9(3) nm(3), Z=4, D-c=1.424 g.cm(-3), mu(Mo K alpha)=9.67 cm(-1), F(000)=1 176, R-1=0.017 5, wR(2)=0.046 I. The tin atoms have a distorted tetrahedral geometry. The stabilities, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbital of the complex have been investigated by quantum chemistry calculation. CCDC: 1030252, 1; 1030251, 2.