Synthesis and Spectroscopic and Computational Characterization of Zn4O(Alicyclic or Aromatic Carboxylate)6 Complexes as Potential MOF Precursors

Potential metal−organic-framework precursors, Zn4O complexes with various alicyclic or aromatic carboxylate ligands, were prepared, in many cases quantitatively, from ZnO and the relevant carboxylic acids in the presence of trace amounts of water. The complexes obtained were characterized with various classical (titration) and instrumental (IR and NMR spectroscopies) methods and molecular modeling (PM3 and PM6 semiempirical quantum chemical methods and HF/6-31G** ab initio calculations). Structural peculiarities reflected in the success or failure in the synthesis could be rationalized with the combination of IR and NMR spectroscopies and molecular modeling.

多种潜在的金属有机框架前驱体，即含有不同环状或芳香族羧酸配体的Zn4O复合物，在微量水的存在下，已从ZnO及其相关的羧酸中大量制备而成。所得复合物通过经典（滴定）和仪器（红外光谱和核磁共振光谱）方法以及分子建模（PM3和PM6半经验量子化学方法及HF/6-31G**从头计算）进行了表征。在合成过程中成功与否的结构特性可以通过结合红外光谱、核磁共振光谱和分子建模进行合理化解释。