Synthesis and spectroscopic and computational characterization of Zn 4O(alicyclic or aromatic carboxylate)6 complexes as potential MOF precursors

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Abstract

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.

Original languageEnglish
Pages (from-to)4620-4625
Number of pages6
JournalInorganic Chemistry
Volume49
Issue number10
DOIs
Publication statusPublished - May 17 2010

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Molecular modeling
carboxylates
Nuclear magnetic resonance spectroscopy
Infrared spectroscopy
nuclear magnetic resonance
synthesis
Carboxylic Acids
Titration
carboxylic acids
titration
spectroscopy
Metals
Ligands
ligands
Water
metals
water

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

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title = "Synthesis and spectroscopic and computational characterization of Zn 4O(alicyclic or aromatic carboxylate)6 complexes as potential MOF precursors",
abstract = "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.",
author = "{\"O}tv{\"o}s, {S{\'a}ndor B.} and O. Berkesi and T. K{\"o}rtv{\'e}lyesi and I. P{\'a}link{\'o}",
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T1 - Synthesis and spectroscopic and computational characterization of Zn 4O(alicyclic or aromatic carboxylate)6 complexes as potential MOF precursors

AU - Ötvös, Sándor B.

AU - Berkesi, O.

AU - Körtvélyesi, T.

AU - Pálinkó, I.

PY - 2010/5/17

Y1 - 2010/5/17

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.

AB - 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.

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