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首页> 外文期刊>Journal of Chemical Crystallography >A Novel Metal Organic Compound of Al(III): Synthesis, Crystal Structure, Spectroscopic and Theoretical Study
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A Novel Metal Organic Compound of Al(III): Synthesis, Crystal Structure, Spectroscopic and Theoretical Study

机译：一种新型的铝金属有机化合物：合成，晶体结构，光谱学及理论研究

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摘要

A new mononuclear compound (dmpH)[Al(pydc)2]·3H2O 1, where pydcH2 = pyridine-2,6-dicarboxylic acid and dmp = 2,9-dimethyl-1,10-phenanthroline (as known neocuproine), has been synthesized and fully characterized. The crystallographic analysis revealed that the compound 1 crystallized in Monoclinic, P21 space group with a = 9.2625(4) Å, b = 18.2798(7) Å, c = 15.6002(6) Å, β = 94.233(2), Z = 4, V = 2634.17(18) Å3. The asymmetric unit consists of [Al(pydc)2]– anion, one dmpH+ cation and three uncoordinated water molecules. Al(III) atom is coordinated in a distorted octahedral manner by two nitrogen and four oxygen atoms of pyridine-2,6-dicarboxylate ligand. Neocuproine is known as proton acceptor ligand. In the crystal structures of the complex extensive O–H···O, N–H···O and C–H···O hydrogen bonds as well as noncovalent interactions such as π–π and C–O···π stacking play important roles in stabilizing structures. Density functional theory calculations at B3LYP/6-311++G(d,p) level was carried out to calculate geometrical parameters of studied complexes. The electronic properties of the Al(III) complex and free (pydc)2− ligand have been investigated based on the natural bond orbital analysis. AIM methodology to verify interactions between counter ion and uncoordinated water molecules with Al complex is carried out as well.
机译：一种新的单核化合物（dmpH）[Al（pydc）2 ]·3H2 O 1，其中pydcH2 =吡啶-2,6-二羧酸，dmp = 2,9-二甲基-1,10-菲咯啉（已知为新cuproine）已被合成并充分表征。晶体学分析表明化合物1在单斜晶系P21 / n空间群中结晶，a = 9.2625（4）Å，b = 18.2798（7）Å，c = 15.6002（6）Å，β= 94.233（ 2），Z = 4，V = 2634.17（18）Å3。不对称单元由[Al（pydc）2 ] – 阴离子，一个dmpH + 阳离子和三个未配位的水分子组成。 Al（III）原子以扭曲的八面体方式由2,6-二羧酸吡啶配体的两个氮原子和四个氧原子配位。新cuproine被称为质子受体配体。在复杂的广泛O–H···O的晶体结构中，N–H···O和C–H···O氢键以及非共价相互作用（例如π–π和C–O···） π堆叠在稳定结构中起着重要作用。进行了B3LYP / 6-311 ++ G（d，p）级的密度泛函理论计算，以计算所研究复合物的几何参数。基于自然键轨道分析，研究了Al（III）配合物和游离（pydc）2-（supp）配体的电子性质。还进行了AIM方法论，以验证抗衡离子与具有Al配合物的未配位水分子之间的相互作用。

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