环状二聚三(邻甲基苄基)氢氧化锡的合成、结构及量子化学研究

三(邻甲基苄基)锡氯化锡在氢氧化钠溶液中水解, 合成了环状二聚三(邻甲基苄基)氢氧化锡, 经X射线衍射方法测定了化合物的晶体结构, 属三斜晶系, 空间群为P-1, 晶体学参数: a＝1.00530(18) nm, b＝1.03580(18) nm, c＝1.08182(18) nm, α＝90.151(3)°, β＝108.317(3)°, γ＝94.871(3)°, V＝1.0650(3) nm3, Z＝1, Dc＝1.380 g/cm3, m(Mo Kα)＝0.1205 cm－1, F(000)＝451, R1＝0.0330, Rw＝0.0822. 化合物为由Sn2O2构成的平面四元环结构, 锡原子为五配位的三角双锥构型. 对其结构进行量子化学从头计算, 探讨了化合物的稳定性、分子轨道能量以及一些前沿分子轨道的组成特征.

Synthesis, Crystal Structure and Quantum Chemistry of the Ring-Form Dimer Tris(o-methylbenzyl)tin Hydroxide

The ring-form dimer tris(o-methylbenzyl)tin hydroxide has been synthesized. The crystal structure of the complex was determined by X-ray diffraction, which belongs to a triclinic space group P-1 with: a＝1.00530(18) nm, b＝1.03580(18) nm, c＝1.08182(18) nm, α＝90.151(3)°, β＝108.317(3)°, γ＝94.871(3)°, V＝1.0650(3) nm3, Z＝1, Dc＝1.380 g/cm3, m(Mo Kα)＝0.1205 cm－1, F(000)＝451, R1＝0.0330 and Rw＝0.0822. In this compound, the tin atom is five-coordinated in a distorted trigonal bipyramid geometry, and the planar four-membered ring structure is shaped by Sn2O2. The stabilities of the complex, the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated by means of G98W package and taking Lanl2dz basis set.