| 由肉桂酸和甲基联吡啶喹喔啉配体构筑的双核铅(Ⅱ)的配合物的水热合成、表征及自然键轨道(NBO)分析 |
| Hydrothermal Synthesis, Characterization and Natural Bond Orbital(NBO) Analysis of a Binuclear Lead(Ⅱ) Complex with Cinnamic Acid and Medpq Ligands |
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| 摘要: 采用水热法合成了一种新型双核铅(Ⅱ)配合物[Pb2(CA)4(Medpq)2](HCA=cinnamic acid,Medpq=2-methyldipyrido[3,2-f:2,3'-h]quinoxaline),并对其进行了元素分析、红外光谱、紫外可见光光谱、热重表征、荧光光谱、X射线单晶衍射测定和理论计算。标题配合物属于三斜晶系,空间群为P1。在晶体中,铅与来自Medpq配体的2个氮原子和3个肉桂酸配体的5个氧原子形成七配位。应用Gaussian 03程序,对标题配合物进行了自然键轨道(NBO)分析,结果表明Pb(Ⅱ)与配位原子间的价键类型都属于共价键范畴。 |
| 关键词: 双核 Pb(Ⅱ)配合物 晶体结构 肉桂酸 自然键轨道 |
| 基金项目: 江苏省研究生创新计划(No.CXLX11-0851)资助项目。 |
| Abstract: A binuclear Pb(Ⅱ) complex [Pb2(CA)4(Medpq)2] (HCA=cinnamic acid, Medpq=2-methyldipyrido[3,2-f:2,3'-h]quinoxaline) has been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, UV-Vis spectrum, TG, fluorescent emission, single-crystal X-ray diffraction and theoretical calculations. Title compound crystallizes in triclinic, space group P1 with a=0.854 35(17) nm, b=1.250 9(3) nm, c=1.436 6(3) nm, α=107.45(3)°, β=105.63(3)°, γ=97.04(3)°. In the crystal structure, the lead atom is seven-coordinated with two nitrogen atoms from Medpq ligand and five oxygen atoms from three cinnamic acid ligands. Natural bond orbital (NBO) analysis was performed by using the NBO method built in Gaussian 03 Program. The calculation results shown an covalent interaction between the coordinated atoms and Pb(Ⅱ) ion. CCDC: 859036. |
| Keywords: binuclear Pb(Ⅱ) complex crystal structure cinnamic acid natural bond orbital |
| 投稿时间：2012-09-20 修订日期：2013-02-26 |
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| 方燕,王蕾,倪良,姚加.由肉桂酸和甲基联吡啶喹喔啉配体构筑的双核铅(Ⅱ)的配合物的水热合成、表征及自然键轨道(NBO)分析[J].无机化学学报,2013,29(7):1551-1556. |
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