Chin. J. Org. Chem. ›› 2008, Vol. 28 ›› Issue (08): 1457-1461. Previous Articles     Next Articles



张复兴; 邝代治* ; 王剑秋; 冯泳兰;
许志锋; 陈志敏; 曾荣英

  1. (衡阳师范学院化学与材料科学系 衡阳 421008)
  • 收稿日期:2007-10-08 修回日期:2008-02-19 发布日期:2008-08-18
  • 通讯作者: 邝代治

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

ZHANG, Fu-Xing ; KUANG, Dai-Zhi* ; WANG, Jian-Qiu; FENG, Yong-Lan ;
XU, Zhi-Feng; CHEN, Zhi-Min ; ZENG, Rong-Ying

  1. (Department of Chemistry and Material Science, Hengyang Normal University, Hengyang 421008)

  • Received:2007-10-08 Revised:2008-02-19 Published:2008-08-18
  • Contact: KUANG, Dai-Zhi

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.

Key words: synthesis, crystal structure, ab initio method, tris(o-methylbenzyl)tin hydroxide