| 两个三环己基锡吡啶羧酸酯化合物的合成、结构及量子化学研究 |
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| 引用本文： | 庾江喜,冯泳兰,邝代治,尹笃林,张复兴,王剑秋.两个三环己基锡吡啶羧酸酯化合物的合成、结构及量子化学研究[J].无机化学学报,2012,28(2):279-284. |
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| 作者姓名： | 庾江喜 冯泳兰 邝代治 尹笃林 张复兴 王剑秋 |
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| 作者单位： | 1. 功能金属有机材料湖南省普通高等学校重点实验室,衡阳师范学院化学与材料科学系,衡阳421008
2. 湖南师范大学化学化工学院,长沙,410081 |
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| 基金项目： | 湖南省自然科学基金，湖南省教育厅创新平台开放基金，重点项目，湖南省科技计划，湖南省高校功能金属有机材料重点实验室开放基金，衡阳市科技发展计划 |
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| 摘 要： | 以2-氯烟酸(ClPyCOOH)、吡啶-3-甲酸(PyCOOH)分别与三环己基氢氧化锡反应,合成了两个三环己基锡杂环羧酸酯Cy3Sn(ClPyCOO)(H2O)](1),Cy3Sn(PyCOO)(H2O)](2)(Cy为环己基)。经IR、1H NMR、元素分析和X射线衍射表征结构。配合物均属单斜晶系,空间群C2/c。晶体学参数:化合物1,a=2.018 97(5)nm,b=1.361 16(4)nm,c=1.957 58(5)nm,β=104.815 0(10)°,Z=8,V=5.200 9(2)nm3,Dc=1.386 g.cm-3,μ(Mo Kα)=1.108 mm-1,F(000)=2 240,R1=0.043 7,wR2=0.138 0。化合物2,a=2.005 44(14)nm,b=1.355 58(10)nm,c=1.911 38(14)nm,β=107.260(3)°,Z=8,V=4.962 2(6)nm3,Dc=1.361 g.cm-3,μ(Mo Kα)=1.052 mm-1,F(000)=2 112,R1=0.035 2,wR2=0.112 5。中心锡原子均为五配位三角双锥构型。分子间存在氢键作用,配合物1、2分别形成二维结构。利用量子化学G98W软件,在LANL2DZ基组对配合物的稳定性、前沿分子轨道组成及能量进行研究。
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| 关 键 词： | 有机锡 合成 晶体结构 量子化学 |
Synthesis, Crystal Structure and Quantum Chemistry of Two Tricyclohexyltin Pyridinecarboxylate Complexes |
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| YU Jiang-Xi,FENG Yong-Lan,KUANG Dai-Zhi,YIN Du-Lin,ZHANG Fu-Xing and WANG Jian-Qiu.Synthesis, Crystal Structure and Quantum Chemistry of Two Tricyclohexyltin Pyridinecarboxylate Complexes[J].Chinese Journal of Inorganic Chemistry,2012,28(2):279-284. |
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| Authors: | YU Jiang-Xi FENG Yong-Lan KUANG Dai-Zhi YIN Du-Lin ZHANG Fu-Xing and WANG Jian-Qiu |
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| Institution: | Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China,Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China,Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China,College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, China,Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China and Key Laboratory of Functional Organometallic Materials of College of Hunan Province, Department of Chemistry and Material Science, Hengyang Normal University, Hengyang, Hunan 421008, China |
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| Abstract: | Two tricyclohexyltin heteroaromatic carboxylates Cy3Sn(ClPyCOO)(H2O)](1),Cy3Sn(PyCOO)(H2O)](2)(Cy=cyclohexyl) were synthesized by the reactions of 2-chloronicotinic acid(ClPyCOOH) and nicotinic acid(PyCOOH) with tricyclohexyltin hydroxide,respectively.The structures have been characterized by IR,1H NMR spectra and elemental analysis.Theirs crystal structures have been determined by X-ray diffraction.The crystals both belong to monoclinic system,space group C2/c.The crystallographic parameters of complex 1: a=2.018 97(5) nm,b=1.361 16(4) nm,c=1.957 58(5) nm,β=104.815 0(10)°,Z=8,V=5.200 9(2) nm3,Dc=1.386 g·cm-3,μ(Mo Kα)=1.108 mm-1,F(000)=2 240,R1=0.043 7,wR2=0.138 0.The complex 2: a=2.005 44(14) nm,b=1.355 58(10) nm,c=1.9113 8(14) nm,β=107.260(3),Z=8,V=4.962 2(6) nm3,Dc=1.361 g·cm-3,μ(Mo Kα)=1.052 mm-1,F(000)=2 112,R1=0.035 2,wR2=0.112 5.The tin atoms of two complexes are five-coordinated trigonal bipyramid configuration.The 2D network structures of two complexes are formed by the hydrogen bonds.The stabilities,the orbital energies and composition characteristics of some frontier molecular orbitals of the complexes have been investigated with the aid of G98W software.CCDC: 809069,1;832584,2. |
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| Keywords: | organotin synthesis crystal structure quantum chemistry |
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