Issue 13, 2018

Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks

Abstract

Pentazolate is the ultimate all-nitrogen, inorganic member of the azolate series of aromatic 5-membered ring anions. As an azolate ligand, it has the potential to form open framework structures with metal ions, that would be inorganic analogues of azolate metal–organic frameworks formed by its congeners. However, while the low stability and elusive nature of the pentazolate ion have so far prevented the synthesis of such frameworks, computational studies have focused on pentazolate exclusively as a ligand that would form discrete metallocene structures. Encouraged by the recent first isolation and structural characterization of pentazolate salts and metal complexes stable at ambient conditions, we now explore the role of pentazolate as a framework-forming ligand. We report a computational periodic density-functional theory evaluation of the energetics and topological preferences of putative metal pentazolate frameworks, which also revealed a topologically novel framework structure.

Graphical abstract: Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks

Supplementary files

Article information

Article type
Edge Article
Submitted
23 Nov 2017
Accepted
27 Feb 2018
First published
28 Feb 2018
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2018,9, 3367-3375

Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks

M. Arhangelskis, A. D. Katsenis, A. J. Morris and T. Friščić, Chem. Sci., 2018, 9, 3367 DOI: 10.1039/C7SC05020H

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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