Structure simulation into a lamellar supramolecular network and calculation of the metal ions/ligands ratio

Chemistry Central Journal

Aurelia Visa³  Maria Mracec³  Bianca Maranescu³  Valentin Maranescu²  Gheorghe Ilia³  Adriana Popa³  Mircea Mracec¹ 

[1] MOLECULAR FORECAST Research Center, 125 Prof. Dr. Aurel Păunescu-Podeanu str, Timişoara, A 4, RO-300569, Romania

[2] Faculty of Electronics and Telecommunications, University “Politehnica” of Timişoara, 2 Pârvan Ave, Timişoara, RO-300223, Romania

[3] Institute of Chemistry Timisoara of the Romanian Academy, 24 Mihai Viteazul Ave, Timisoara, RO-300223, Romania

关键词: Supramolecular Oh complexes;    Lamellar structures;    Metal organic frameworks;    Metal ions/ligands ratio;   

Others  :  788085
DOI  :  10.1186/1752-153X-6-91

 received in 2012-06-23, accepted in 2012-08-24,  发布年份 2012

【 摘 要 】

Background

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_h) network of cobalt vinylphosphonate (Co(vP)·H₂O).

Results

A recurrent relationship of the ratio between the number of ligands and the number of metal ions in a lamellar octahedral (O_h) network Co(vP)·H₂O, 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.

Conclusions

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_h coordinated and bring valuable information with low effort and cost.

【 授权许可】

   
2012 Visa et al.; licensee Chemistry Central Ltd.

【 图 表 】

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