Citation: WANG Jian-Qiu, ZHANG Fu-Xing, KUANG Dai-Zhi, FENG Yong-Lan, YU Jiang-Xi, JIANG Wu-Jiu, ZHU Xiao-Ming. Syntheses, Crystal Structures and Quantum Chemistry of Tri(3,5-dimethylbenzyl)tin Chloride and Tetra(m-cyanobenzyl)tin[J]. Chinese Journal of Inorganic Chemistry, ;2015, (2): 237-242. doi: 10.11862/CJIC.2015.018
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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 P21/m with a=0.58403(4) nm, b=1.96637(14) nm, c=0.85646(5) nm, β=95.138(3)°, V=0.97962(11) nm3, Z=2, Dc=1.735 g·cm-3, μ(Mo Kα)=14.53 cm-1, F(000)=524, R1=0.0437, wR2=0.1232. The crystal 2 belongs to monoclinic space group C2/c with a=1.69221(12) nm, b=1.16741(8) nm, c=1.53941(11) nm, β=116.615(10)°, V=2.7189(3) nm3, Z=4, Dc=1.424 g·cm-3, μ(Mo Kα)=9.67 cm-1, F(000)=1176, R1=0.0175, wR2=0.0461. 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.
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