| 三苄基碘化锡的合成、晶体结构和量子化学研究 | |
| Study on Synthesis, Crystal Structure and Quantum Chemistry of the Tribenzyltin Iodized | |
| 摘要: 三苄基氯化锡与碘乙酸在苯溶剂中反应，合成了三苄基碘化锡。经X射线衍射方法测定了化合物的晶体结构。该晶体属三方晶系，空间群R3，晶体学参数a=1.689 1(2) nm，b=1.689 1(2) nm，c=0.603 71(12) nm，γ=120°，Z=3，V=1.491 7(4) nm3，Dc=1.733 g·cm-3，μ(Mo Kα)=2.835 mm-1，F(000)=750，R1=0.072 2，wR2=0.171 2。中心锡与亚甲基碳和碘原子构成畸型四面体。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。 | |
| 关键词: 三苄基碘化锡 合成 晶体结构 量子化学 | |
| 基金项目: | |
| Abstract: The novel complex tribenzyltin iodized has been synthesized by the reaction of tribenzyltin chloride with iodoacetic acid. The crystal structure of complex has been determined by X-ray diffraction. The crystal belong to trigonal system with space group R3 with a=1.689 1(2) nm, b=1.689 1(2) nm, c=0.603 71(12) nm, γ=120°, Z=3, V=1.491 7(4) nm3, Dc=1.733 g·cm-3, μ(Mo Kα)=2.835 mm-1, F(000)=750, R1=0.072 2, wR2=0.171 2; The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed, with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stabilities of the complex, some frontier molecular orbital energies and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 796810. | |
| Keywords: tribenzyltin iodized synthesis crystal structure quantum chemistry | |
| 摘要点击次数: 2015 | |
| 全文下载次数: 1694 | |
| 王剑秋,张复兴,邝代治,冯泳兰,张志坚,许志锋,陈延维.三苄基碘化锡的合成、晶体结构和量子化学研究[J].无机化学学报,2011,27(3):487-490. | |
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