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.

在许多情况下，通过定量方式，以ZnO及其相关的羧酸作为前驱体，在微量水的存在下，制备了具有各种脂肪族或芳香族羧酸配体的Zn4O金属-有机框架化合物前驱体。所获得的配合物通过多种经典方法（滴定法）和仪器方法（红外和核磁共振光谱学）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。在合成过程中所体现的结构特性，可通过红外和核磁共振光谱学的结合以及分子建模来合理解释其成功与否。