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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Copper(II)-pi interaction in cis-[Cu(orotato)(NH3)(2)] and the crystal structure of [Cu(orotato)(H2O)(4)] center dot H2O: X-ray, vibrational spectroscopy and density functional study
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Copper(II)-pi interaction in cis-[Cu(orotato)(NH3)(2)] and the crystal structure of [Cu(orotato)(H2O)(4)] center dot H2O: X-ray, vibrational spectroscopy and density functional study

机译：[-（Cuorotato）（NH3）（2）]中铜（II）-pi相互作用和[Cu（orotato）（H2O）（4）]中心点H2O的晶体结构：X射线，振动光谱和密度泛函研究

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The crystal structure of cis-[Cu(orotato)(NH3)(2)] (1) has been reinvestigated, and the structure of [Cu(orotato)(H2O)4] center dot H2O (2) has been determined by single crystal X-ray diffraction and vibrational spectroscopic methods. In both complexes, the copper(II) ion is chelated by the deprotonated nitrogen atom (N1) of the uracil ring and the carboxylate oxygen atom of the orotate ligand. The squareplanar environment of Cu is completed by two ammonia N atoms in 1, and two water 0 atoms in 2. Evidence is presented that the coordination sphere in I should be described as a (4+1+1)-geometry, where one axial position is occupied by the carbonyl oxygen atom and the other apical coordination site is located at the C = C double bond of the neighboring uracilate ring. The non-covalent Cu(II)-pi binding force is very important in stabilizing the columnar, polymeric structure of 1. The molecular structure of 2 is an asymmetric elongated octahedron (4+2) with two long Cu-0 (water) axial bonds. Theoretical studies have been performed using the density functional unrestricted UB3LYP method. The natural charges on the atoms are derived from natural bond orbital (NBO) analysis. It is suggested that the Tu-type interaction between the chelated Cu2+ cation and the aromatic compounds can play a significant role in biological systems, e.g. in the active sites of copper enzymes. (c) 2007 Elsevier Ltd. All rights reserved.
机译：对顺式[[Cu（orotato）（NH3）（2）]（1）的晶体结构进行了重新研究，[Cu（orotato）（H2O）4]中心点H2O（2）的结构已经确定。晶体X射线衍射和振动光谱法。在两种络合物中，铜（II）离子都被尿嘧啶环的去质子化的氮原子（N1）和乳清酸酯配体的羧酸氧原子螯合。 Cu的方平面环境由1中的两个氨N原子和2中的两个水0原子完成。证据表明，I中的配位体应描述为（4 + 1 + 1）几何形状，其中一个轴向位置被羰基氧原子占据，另一个顶端配位位点位于相邻尿嘧啶环的C = C双键处。非共价的Cu（II）-pi结合力对于稳定1的柱状聚合物结构非常重要。2的分子结构是具有两个长Cu-0（水）轴向的不对称细长八面体（4 + 2）债券。使用密度泛函无限制UB3LYP方法进行了理论研究。原子上的自然电荷来自自然键轨道（NBO）分析。建议螯合的Cu2 +阳离子和芳族化合物之间的Tu型相互作用可以在生物系统中发挥重要作用，例如在铜酶的活性位点。 （c）2007 Elsevier Ltd.保留所有权利。

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