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含氟羧酸铜(Ⅱ)配合物[Cu(phen)(CH_3OF_3C_6HCOO)_3]的合成、晶体结构及理论研究

Synthesis,Crystal Structure and Theoretical Study of Fluorinated Carboxylate[Cu^II(phen)(CH_3OF_3C_6HCOO)_3]
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摘要 以2,4,5-三氟-3-甲氧基苯甲酸、1,10-邻菲罗啉和醋酸铜为配体原料,以甲醇做溶剂,常温条件下反应2h,得到了一个单核五配位的金属铜羧酸配合物,通过元素分析、红外光谱及X-射线单晶衍射技术对该配合物进行了充分表征,并通过理论计算,研究了标题化合物的前线轨道理论.而且,由于活性基团氟原子、氧原子以及大的共轭体系邻菲罗啉的存在,分子间还存在C-H...F、C-H...O氢键,以及苯环和苯环之间的π-π堆积作用,这些作用将分子连接成了一个稳定的二维网状结构. A mono- nuclear five- coordinated Cu coordination with 2,4,5- trifluoro- 3- methoxybenzoatic acid,1,10- phenanthroline and copper acetate. This compound was fully characterized by the elemental analysis,IR and X- ray single- crystal diffraction analysis. Also,the Frontier orbital theory of title compound was studied by the theoretical calculation. Furthermore,intermolecular C- H... F,C- H... O hydrogen bonding and π- π stacking interaction constructed the molecule into a 2D network for the exists of F,O atoms and large π- conjugate system.
作者 夏丽丽
机构地区 山东省聊城第四中学
出处 《泰山学院学报》 2016年第6期85-89,共5页 Journal of Taishan University
关键词 配合物 X-射线 晶体结构 前线轨道理论 coordination X-ray crystal structure frontier orbital theory
分类号 O641 [理学—物理化学]
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泰山学院学报
2016年 第6期

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