Abstract
The cis and trans conformations of the hydroxylamine molecule were calculated by the SCF LCAO-MO method in the CNDO/2 approximation with optimization of the geometry. It was shown that the cis conformer is more stable in the free state; the barrier to internal rotation of the OH group about the N-O axis was determined. Various schemes for the protonation of hydroxylamine were investigated. The proton affinity of the molecule was calculated (for the N- and O-complexes). It was shown that protonation of NH2OH at the nitrogen is more favorable, and the trans form of hydroxylamine has the strongest proton affinity.
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Translated from Teoreticheskaya i éksperimental'naya Khimiya, Vol. 24, No. 1, pp. 122–125, January–February, 1988.
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Ivashkovich, E.M., Gurko, A.F. Quantum-chemical calculation of the hydroxylamine molecule and its complex with the proton. Theor Exp Chem 24, 114–118 (1988). https://doi.org/10.1007/BF01392203
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DOI: https://doi.org/10.1007/BF01392203