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

Chemical Science
Mihails ArhangelskisTomislav Friščić

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.

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Citations

Jan 19, 2019·Chemical Communications : Chem Comm·Xiao-Xu BoYi-Hong Ding
Sep 20, 2019·Advanced Materials·Yujuan ZhouFeihe Huang
May 6, 2021·Chemical Communications : Chem Comm·Xiao TianYi-Hong Ding
Dec 17, 2020·Journal of the American Chemical Society·Novendra NovendraAlexandra Navrotsky
Sep 29, 2019·The Journal of Physical Chemistry Letters·Kang XiaJian Sun
Nov 6, 2018·The Journal of Physical Chemistry Letters·Wei ChenAnmin Zheng
Nov 6, 2018·Journal of the American Chemical Society·Chen YangKarl O Christe

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