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The nature of the chemical bond in NO3, neutral and anion

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Abstract

The nitrate radical, NO3, a molecular species of huge environmental importance has been an active research theme for at least a century at both the experimental and theoretical levels. Its ground-state symmetry, C2v or D3h, has puzzled the scientific community for nearly two decades, while its fascinating spectral profile is complicated due to intense vibronic couplings between its first five electronic states. In the present work, we report an elucidation of its chemical bonding based on a NO-to-NO2-to-NO3 formation sequence. We conclude that there are three different chemical bonds between N and the three O atoms, one double σ, π with an O (3P), one dative σ with an excited O (~ 1D) and finally a regular σ with a ground O (3P). Its anion, NO3−, results naturally by grafting an additional electron to the ground neutral state.

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  1. Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Athens, 157 71, Greece

    Apostolos Kalemos

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Kalemos, A. The nature of the chemical bond in NO3, neutral and anion. Theor Chem Acc 139, 50 (2020). https://doi.org/10.1007/s00214-020-2563-6

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