| 一维链状三(邻氟苄基)锡二茂铁甲酸酯的合成、结构和量子化学研究 |
| Synthesis, Crystal Structure and Quantum Chemistry of the One-dimensional Chain Tri(o-fluorobenzyl)tin Ferrocenecarboxylate |
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| 摘要: 二茂铁甲酸与μ-氧-双[三(邻氟苄基)锡]反应合成了一维链状三(邻氟苄基)锡二茂铁甲酸酯，经X射线衍射方法测定了化合物的晶体结构。化合物晶体属单斜晶系，空间群为P21/n，晶体学参数：a=1.592 4(6) nm，b=1.013 4(4) nm，c=1.748 2(7) nm，β=91.920(7)°，V=2.819 4(19) nm3，Z=4，Dc=1.590 g·cm-3，μ(Mo Kα)=14.48 cm-1，F(000)=1 352，R1=0.041 8，wR2=0.078 5；锡原子呈五配位为畸变三角双锥构型，通过二茂铁甲酸羧基桥联形成一维链状结构。对其单元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: 一维链三(邻氟苄基)锡二茂铁甲酸酯 合成 晶体结构 |
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| Abstract: The novel complex one-dimensional chain tri(o-fluorobenzyl)tin ferrocenecarboxylate has been synthesi-zed. The crystal structure of complex has been determined by X-ray diffraction. The crystal belongs to monoclinic space group P21/n with a=1.592 4(6) nm, b=1.013 4(4) nm, c=1.748 2(7) nm, β=91.920(7)°, V=2.819 4(19) nm3, Z=4, Dc=1.590 g·cm-3, μ(Mo Kα)=14.48 cm-1, F(000)=1 352, R1=0.041 8, wR2=0.078 5. The tin atom has a five-coordinate distored trigonal bipyramidal configuration with bridging ferrocenecarboxy. 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: 619214. |
| Keywords: one-dimensional chain tri(o-fluorobenzyl)tin ferrocenecarboxylate synthesis crystal structure |
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| 邝代治,陈志敏,张复兴,王剑秋,冯泳兰.一维链状三(邻氟苄基)锡二茂铁甲酸酯的合成、结构和量子化学研究[J].无机化学学报,2006,22(11):1947-1951. |
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