NO3− anions can act as Lewis acid in the solid state

Antonio Bauzá, Antonio Frontera () and Tiddo J. Mooibroek ()
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Antonio Bauzá: Universitat de les Illes Balears
Antonio Frontera: Universitat de les Illes Balears
Tiddo J. Mooibroek: Faculteit der Natuurwetenschappen, Wiskunde en Informatica, van ’t Hoff Institute for Molecular Sciences, Universiteit van Amsterdam

Nature Communications, 2017, vol. 8, issue 1, 1-6

Abstract: Abstract Identifying electron donating and accepting moieties is crucial to understanding molecular aggregation, which is of pivotal significance to biology. Anions such as NO3− are typical electron donors. However, computations predict that the charge distribution of NO3− is anisotropic and minimal on nitrogen. Here we show that when the nitrate’s charge is sufficiently dampened by resonating over a larger area, a Lewis acidic site emerges on nitrogen that can interact favourably with electron rich partners. Surveys of the Cambridge Structural Database and Protein Data Bank reveal geometric preferences of some oxygen and sulfur containing entities around a nitrate anion that are consistent with this ‘π-hole bonding’ geometry. Computations reveal donor–acceptor orbital interactions that confirm the counterintuitive Lewis π–acidity of nitrate.

Date: 2017
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DOI: 10.1038/ncomms14522

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