Protonation of nitric acid and formation of NO2 +. An Ab initio study
- 1 January 1984
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 12,p. 2043-2045
- https://doi.org/10.1039/p29840002043
Abstract
The molecular structures and relative stabilities of nitric acid and its protonated species have been determined by SCF calculations. Protonation takes place preferentially at the hydroxylic oxygen atom, giving a complex of NO2 + and H2O. The dissociation energy [22 kcal mol–1(92 KJ mol–1) at 6-31 G**//44-31 G level] confirms that the production of NO2 + could constitute the rate-determining step in aromatic nitration reactions.Keywords
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