| 一个新的锡硫配合物(Et4N)[Sn2I6SOCH3]的合成、结构及量子化学研究 |
| Synthesis, Crystal Structure and Quantum Chemistry Study of a New Thiostannat (Et4N)[Sn2I6SOCH3] |
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| 摘要: 以锡粉、碘粉、硫粉和四乙基碘化铵为原料，在无水甲醇中，通过溶剂热反应合成了1个新的锡(Ⅳ)配合物 (Et4N)[Sn2I6SOCH3]。对其进行了X-射线单晶衍射、元素分析的表征以及量子化学研究。该化合物属于单斜晶系，空间群为P21，a=0.728 65 nm，b=1.836 81 nm，c=1.016 25 nm，β=107.209°，V=1.299 2 nm3，Z=2。结构分析表明，化合物中的阴离子[Sn2I6SOCH3]-是由2个共边的SnSI3O三角双锥组成。电荷分布和前沿轨道的组成充分证实了配合物中配位键的存在。 |
| 关键词: 晶体结构 锡硫化合物 溶剂热合成 量子化学计算 |
| 基金项目: |
| Abstract: A new tin(Ⅳ) complex (Et4N)[Sn2I6SOCH3] was synthesized by solvothermal method of tin powder, iodine powder, sulfur powder and tetraethyl ammonium iodide in absolute methanol. X-ray crystal diffraction, elemental analysis and quantum chemistry study were carried out for the title compound. It belongs to monoclinic system, with space group P21, a=0.728 65 nm, b=1.836 81 nm, c=1.016 25 nm, β=107.209°, V=1.299 2 nm3, Z=2. In the title compound, the anion [Sn2I6SOCH3]- is composed of two SnSI3O trigonal biyramid sharing common edge.The distribution of charges and the composition of frontier molecular orbits provided a good testimony for the coordination condition in the crystal structure. CCDC: 773530. |
| Keywords: crystal structure thiostannate solvothermal method quantum chemistry calculation |
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| 张慧双,钱保华,裴晓琴,马卫兴,葛洪玉,贾海红.一个新的锡硫配合物(Et4N)[Sn2I6SOCH3]的合成、结构及量子化学研究[J].无机化学学报,2011,27(7):1309-1313. |
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