| 梯形结构二(对甲基苄基)锡氧(氯)簇合物的合成、结构及量子化学研究 |
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| 引用本文： | 张复兴,王剑秋,邝代治,冯泳兰,张志坚,许志锋,贺 盼.梯形结构二(对甲基苄基)锡氧(氯)簇合物的合成、结构及量子化学研究[J].无机化学学报,2009,25(10):1812-1817. |
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| 作者姓名： | 张复兴 王剑秋 邝代治 冯泳兰 张志坚 许志锋 贺 盼 |
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| 作者单位： | 1. 衡阳师范学院化学与材料科学系,功能金属有机材料湖南省普通高等学校重点实验室,衡阳,421008
2. 衡阳师范学院生命科学系,衡阳,421008 |
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| 基金项目： | 湖南省科技计划项目，湖南省教育厅重点项目，湖南省重点学科基金和湖南省大学生研究性学习和创新性实验计划项目资助资助 |
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| 摘 要： | 二(对甲基苄基)二氯化锡和氢氧化钠溶液反应，合成了梯形结构二(对甲基苄基)锡氧(氯)簇合物，经X-射线衍射测定了其晶体结构。属三斜晶系，空间群为P1，晶体学参数a=0.979 52(16) nm，b=1.313 8(2) nm，c=1.419 5(2) nm，α=62.965(10)°，β=88.551(12)°，γ=73.709(11)°，V=1.550 5(5) nm3，Z=1，Dc=1.563 g·cm-3，μ(Mo Kα)=17.38 cm-1，F(000)=727，R=0.024 2，wR=0.057 9。簇合物为由Sn2O2构成的平面四元环形成的1个中心内环和2个由Sn2OCl(O)构成的平面四元外环组成的梯形结构。锡原子均为五配位三角双锥构型。对其结构进行量子化学从头计算，探讨了配合物的稳定性、分子轨道能量以及一些前沿分子轨道的组成特征。
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| 关 键 词： | 二(对甲基苄)锡氧(氯)簇合物 合成 晶体结构 量子化学 |
Synthesis, Crystal Structure and Quantum Chemistry of the Ladder Bis( p-methylbenzyl)tin Oxo(Chlo) Cluste |
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| ZHANG Fu-Xing,WANG Jian-Qiu,KUANG Dai-Zhi,FENG Yong-Lan,ZHANG Zhi-Jian,XU Zhi-Feng and HE Pan.Synthesis, Crystal Structure and Quantum Chemistry of the Ladder Bis( p-methylbenzyl)tin Oxo(Chlo) Cluste[J].Chinese Journal of Inorganic Chemistry,2009,25(10):1812-1817. |
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| Authors: | ZHANG Fu-Xing WANG Jian-Qiu KUANG Dai-Zhi FENG Yong-Lan ZHANG Zhi-Jian XU Zhi-Feng and HE Pan |
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| Institution: | Department of Chemistry and Material Science, Hengyang Normal University; Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008,Department of Chemistry and Material Science, Hengyang Normal University; Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008,Department of Chemistry and Material Science, Hengyang Normal University; Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008,Department of Chemistry and Material Science, Hengyang Normal University; Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008,Department of Life Science, Hengyang Normal University, Hengyang, Human 421008,Department of Chemistry and Material Science, Hengyang Normal University; Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008 and Department of Chemistry and Material Science, Hengyang Normal University; Key Laboratory of Functional Organometallic Materials of Hengyang Normal University, College of Hunan Province, Hengyang, Human 421008 |
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| Abstract: | The title compound bis( p-methylbenzyl)tin oxo(chlo) cluste was synthesized by the reaction of the bis( p-methylbenzyl)tin dichloride with the sodium hydroxide solution. Its structure has been determined by X-ray diffraction. The crystal belongs to triclinic, space group P1 with a=0.97952(16) nm, b=1.313 8(2) nm, c=1.4195(2) nm, α=62.965(10)°, β=88.551(12)°, γ=73.709(11)°, V=1.5505(5) nm~3, Z=1, D_c=1.563 g·cm~3,μ(Mo Kα)=17.38 cm~(-1), F(000)=727, R =0.024 2, wR =0.057 9. According to structural analysis, the tin atoms are rendered five-coordination in a distorted tigonal bipyram idalstructure, and the ladder-like structure is shaped by one Sn_2O_2 planar four-membered inner ring and two Sn_2OCl(O) planar four-membered outer rings. 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, the orbital energies and composition characteristics of some frontier molecular orbitals have been investigated. |
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| Keywords: | bis( p-methylbenzyl)tin oxo(chlo) cluste synthesis crystal structure quantum chemistry |
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