Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio
<p>Abstract</p> <p>Background</p> <p>Research interest in phosphonates metal organic frameworks (MOF) has increased extremely in the last two decades, because of theirs fascinating and complex topology and structural flexibility. In this paper we present a mathematical...
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doaj-dba23370284a451b82cf193acfaa16cd2021-08-02T05:31:31ZengBMCChemistry Central Journal1752-153X2012-08-01619110.1186/1752-153X-6-91Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratioVisa AureliaMracec MariaMaranescu BiancaMaranescu ValentinIlia GheorghePopa AdrianaMracec Mircea<p>Abstract</p> <p>Background</p> <p>Research interest in phosphonates metal organic frameworks (MOF) has increased extremely in the last two decades, because of theirs fascinating and complex topology and structural flexibility. In this paper we present a mathematical model for ligand/metal ion ratio of an octahedral (O<sub>h</sub>) network of cobalt vinylphosphonate (Co(vP)·H<sub>2</sub>O).</p> <p>Results</p> <p>A recurrent relationship of the ratio between the number of ligands and the number of metal ions in a lamellar octahedral (O<sub>h</sub>) network Co(vP)·H<sub>2</sub>O, has been deducted by building the 3D network step by step using HyperChem 7.52 package. The mathematical relationship has been validated using X ray analysis, experimental thermogravimetric and elemental analysis data.</p> <p>Conclusions</p> <p>Based on deducted recurrence relationship, we can conclude prior to perform X ray analysis, that in the case of a thermogravimetric analysis pointing a ratio between the number of metal ions and ligands number around 1, the 3D network will have a central metal ion that corresponds to a single ligand. This relation is valid for every type of supramolecular network with divalent metal central ion O<sub>h</sub> coordinated and bring valuable information with low effort and cost.</p> http://journal.chemistrycentral.com/content/6/1/91Metal ions/ligands ratioMetal organic frameworksLamellar structuresSupramolecular O<sub>h</sub> complexes |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Visa Aurelia Mracec Maria Maranescu Bianca Maranescu Valentin Ilia Gheorghe Popa Adriana Mracec Mircea |
spellingShingle |
Visa Aurelia Mracec Maria Maranescu Bianca Maranescu Valentin Ilia Gheorghe Popa Adriana Mracec Mircea Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio Chemistry Central Journal Metal ions/ligands ratio Metal organic frameworks Lamellar structures Supramolecular O<sub>h</sub> complexes |
author_facet |
Visa Aurelia Mracec Maria Maranescu Bianca Maranescu Valentin Ilia Gheorghe Popa Adriana Mracec Mircea |
author_sort |
Visa Aurelia |
title |
Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio |
title_short |
Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio |
title_full |
Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio |
title_fullStr |
Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio |
title_full_unstemmed |
Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio |
title_sort |
structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio |
publisher |
BMC |
series |
Chemistry Central Journal |
issn |
1752-153X |
publishDate |
2012-08-01 |
description |
<p>Abstract</p> <p>Background</p> <p>Research interest in phosphonates metal organic frameworks (MOF) has increased extremely in the last two decades, because of theirs fascinating and complex topology and structural flexibility. In this paper we present a mathematical model for ligand/metal ion ratio of an octahedral (O<sub>h</sub>) network of cobalt vinylphosphonate (Co(vP)·H<sub>2</sub>O).</p> <p>Results</p> <p>A recurrent relationship of the ratio between the number of ligands and the number of metal ions in a lamellar octahedral (O<sub>h</sub>) network Co(vP)·H<sub>2</sub>O, has been deducted by building the 3D network step by step using HyperChem 7.52 package. The mathematical relationship has been validated using X ray analysis, experimental thermogravimetric and elemental analysis data.</p> <p>Conclusions</p> <p>Based on deducted recurrence relationship, we can conclude prior to perform X ray analysis, that in the case of a thermogravimetric analysis pointing a ratio between the number of metal ions and ligands number around 1, the 3D network will have a central metal ion that corresponds to a single ligand. This relation is valid for every type of supramolecular network with divalent metal central ion O<sub>h</sub> coordinated and bring valuable information with low effort and cost.</p> |
topic |
Metal ions/ligands ratio Metal organic frameworks Lamellar structures Supramolecular O<sub>h</sub> complexes |
url |
http://journal.chemistrycentral.com/content/6/1/91 |
work_keys_str_mv |
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