10.1021/ic100205n.s013
Sándor B. Ötvös
Sándor B.
Ötvös
Ottó Berkesi
Ottó
Berkesi
Tamás Körtvélyesi
Tamás
Körtvélyesi
István Pálinkó
István
Pálinkó
Synthesis and Spectroscopic and Computational Characterization of Zn<sub>4</sub>O(Alicyclic or Aromatic Carboxylate)<sub>6</sub> Complexes as Potential MOF Precursors
American Chemical Society
2010
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
2010-05-17 00:00:00
Journal contribution
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.