Jump to main content
Jump to site search

Issue 13, 2018
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 23 Nov 2017, accepted on 27 Feb 2018 and first published on 28 Feb 2018


Article type: Edge Article
DOI: 10.1039/C7SC05020H
Citation: Chem. Sci., 2018,9, 3367-3375
  • Open access: Creative Commons BY license
  •   Request permissions

    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. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements