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.
Highlights
Pentazolate, cyclo-N5À(pnzÀ), is the ultimate all-nitrogen member of the azolate class of aromatic 5-membered ring anions, whose compounds have until recently been all but impossible to synthesize.[1]
We focused on zinc and cadmium as metal nodes, as they are highly popular in the synthesis of metal azolate frameworks (MAFs), and exhibit the d10 electronic con guration which is amenable to densityfunctional theory (DFT) calculations
We have utilized database mining and periodic DFT calculations to survey the structural landscapes of coordination frameworks based on the pentazolate ion, whose rst stable compounds have just been reported.[1,4,5]
Summary
Pentazolate, cyclo-N5À(pnzÀ), is the ultimate all-nitrogen member of the azolate class of aromatic 5-membered ring anions, whose compounds have until recently been all but impossible to synthesize.[1]. The demonstrated ability of pnz anion to form transition metal complexes and sodiumbased frameworks suggest that pnzÀ should be capable of
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