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，即含有不同脂肪族或芳香族羧酸配体的 Zn4O 复合物，通过在痕量水存在下，从氧化锌及其相应的羧酸中大量制备而成。所获得的复合物经多种经典（滴定法）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和 HF/6-31G** 原子轨道自洽场计算）进行了表征。合成过程中成功或失败的结构特性可以通过红外光谱、核磁共振光谱和分子建模的组合来合理解释。