TY - DATA T1 - Synthesis and Spectroscopic and Computational Characterization of Zn4O(Alicyclic or Aromatic Carboxylate)6 Complexes as Potential MOF Precursors PY - 2010/05/17 AU - Sándor B. Ötvös AU - Ottó Berkesi AU - Tamás Körtvélyesi AU - István Pálinkó UR - https://acs.figshare.com/articles/dataset/Synthesis_and_Spectroscopic_and_Computational_Characterization_of_Zn_sub_4_sub_O_Alicyclic_or_Aromatic_Carboxylate_sub_6_sub_Complexes_as_Potential_MOF_Precursors/2769073 DO - 10.1021/ic100205n.s007 L4 - https://ndownloader.figshare.com/files/4463413 KW - ab KW - presence KW - calculation KW - ZnO KW - carboxylic KW - Aromatic KW - peculiarity KW - Potential KW - Carboxylate KW - PrecursorsPotential KW - acid KW - synthesis KW - alicyclic KW - ligand KW - Structural KW - Zn 4O complexes KW - HF KW - Spectroscopic KW - carboxylate KW - failure KW - Synthesi KW - trace KW - initio KW - IR KW - combination KW - Complexe KW - modeling KW - quantum chemical methods KW - NMR spectroscopies KW - Computational KW - Characterization KW - precursor KW - titration KW - PM KW - MOF N2 - 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. ER -