Ab initio molecular orbital calculations of the infrared spectra of hydrogen-bonded complexes of water, ammonia and hydroxylamine: Part 7. The water-hydroxylamine complex

Abstract

The structure, hydrogen-bond energy and IR wavenumbers and band intensities of a 1:1 molecular complex formed between water and hydroxylamine were determined by means of a series of ab initio molecular orbital calculations at the level of second-order Møller-Plesset perturbation theory, using the 6-31G ∗∗ basis set. The optimized geometry is found to be that of a five-membered cyclic hydrogen-bonded structure of C 1 symmetry, containing both OH·O and OH·N interactions. The computed interaction energy is determined to be larger than those of the cyclic water and ammonia homodimers, determined at the same level of theory. The computed IR spectrum is compared with those of the isolated monomers, and the wavenumber shirts and intensity changes are rationalized in terms of hydrogen-bonding theory.