Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis

Fugel, Malte; Kleemiss, Florian; Malaspina, Lorraine A.; Pal, Rumpa; Spackman, Peter R.; Jayatilaka, Dylan; Grabowsky, Simon (2018). Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis. Australian journal of chemistry, 71(4), pp. 227-237. CSIRO Publishing 10.1071/CH17583

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The nitrate anion, NO3−, is often regarded as a textbook example for the very fundamental concept of resonance. Usually, three equivalent resonance structures with one N–O double bond and two N–O single bonds are considered. Consequently, each of the three N–O bonds should have a partial double bond character. In this study, we analyse the resonance in NO3− in comparison with the related species HNO3 and FNO3 by applying a combination of the Quantum Theory of Atoms in Molecules (QTAIM), a natural bond orbital (NBO) analysis, the electron localizability indicator (ELI), and valence bond (VB) calculations. Despite the fundamental importance of nitrate salts and nitric acid for the environment, chemistry, and industry, a bonding analysis is absent from the literature so far. The classical resonance structures are clearly reflected by the bond analysis tools, but are not the only contributions to the bonding situation. The resonance in HNO3 and FNO3 is greatly perturbed by the hydrogen and fluorine atoms. In addition to theoretical calculations, experimental electron density and wave function refinements were carried out on a KNO3 crystal.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Kleemiss, Florian and Grabowsky, Simon

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0004-9425

Publisher:

CSIRO Publishing

Language:

English

Submitter:

Simon Grabowsky

Date Deposited:

05 Feb 2020 16:53

Last Modified:

05 Feb 2020 16:53

Publisher DOI:

10.1071/CH17583

BORIS DOI:

10.7892/boris.138419

URI:

https://boris.unibe.ch/id/eprint/138419

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