Synthesis and Spectroscopic and Computational Characterization of Zn<sub>4</sub>O(Alicyclic or Aromatic Carboxylate)<sub>6</sub> Complexes as Potential MOF Precursors Sándor B. Ötvös Ottó Berkesi Tamás Körtvélyesi István Pálinkó 10.1021/ic100205n.s013 https://acs.figshare.com/articles/journal_contribution/Synthesis_and_Spectroscopic_and_Computational_Characterization_of_Zn_sub_4_sub_O_Alicyclic_or_Aromatic_Carboxylate_sub_6_sub_Complexes_as_Potential_MOF_Precursors/2769133 Potential metal−organic-framework precursors, Zn<sub>4</sub>O 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. 2010-05-17 00:00:00 ab presence calculation ZnO carboxylic Aromatic peculiarity Potential Carboxylate PrecursorsPotential acid synthesis alicyclic ligand Structural Zn 4O complexes HF Spectroscopic carboxylate failure Synthesi trace initio IR combination Complexe modeling quantum chemical methods NMR spectroscopies Computational Characterization precursor titration PM MOF