The infrared spectrum of the hydroxylamine dimer

Yeo, G.A.; Ford, T.A.

doi:10.1016/0022-2860(90)80370-y

Cited by 34 publications

(19 citation statements)

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“…The first group can be assigned to the symmetric and asymmetric N-H stretches, and the O-H· · ·O stretch, while the second group is due to a hydrogen bonded OH· · ·N stretch. 31,39 The formation of hydroxylamine in our pre-deposition experiments is confirmed by comparing all the hydroxylamine peaks presented in Fig. 1(b) with those shown in Fig.…”

Section: A Hydrogenation Of Pure No Icementioning

confidence: 49%

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Efficient surface formation route of interstellar hydroxylamine through NO hydrogenation. II. The multilayer regime in interstellar relevant ices

Fedoseev

Ioppolo

Lamberts

et al. 2012

The Journal of Chemical Physics

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Hydroxylamine (NH 2 OH) is one of the potential precursors of complex pre-biotic species in space. Here, we present a detailed experimental study of hydroxylamine formation through nitric oxide (NO) surface hydrogenation for astronomically relevant conditions. The aim of this work is to investigate hydroxylamine formation efficiencies in polar (water-rich) and non-polar (carbon monoxiderich) interstellar ice analogues. A complex reaction network involving both final (N 2 O, NH 2 OH) and intermediate (HNO, NH 2 O · , etc.) products is discussed. The main conclusion is that hydroxylamine formation takes place via a fast and barrierless mechanism and it is found to be even more abundantly formed in a water-rich environment at lower temperatures. In parallel, we experimentally verify the non-formation of hydroxylamine upon UV photolysis of NO ice at cryogenic temperatures as well as the non-detection of NC-and NCO-bond bearing species after UV processing of NO in carbon monoxide-rich ices. Our results are implemented into an astrochemical reaction model, which shows that NH 2 OH is abundant in the solid phase under dark molecular cloud conditions. Once NH 2 OH desorbs from the ice grains, it becomes available to form more complex species (e.g., glycine and β-alanine) in gas phase reaction schemes.

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Section: A Hydrogenation Of Pure No Icementioning

confidence: 49%

“…Several positive absorption features, e.g., at 1608 cm (NH 2 wagging), and 919 cm −1 (ON stretching), 31 presented in Fig. 1(b) clearly show that the main hydrogenation product of a pure NO ice at low temperature is solid hydroxylamine.…”

Section: A Hydrogenation Of Pure No Icementioning

confidence: 95%

Efficient surface formation route of interstellar hydroxylamine through NO hydrogenation. II. The multilayer regime in interstellar relevant ices

Fedoseev

Ioppolo

Lamberts

et al. 2012

The Journal of Chemical Physics

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“…We have reported the infrared spectra, in nitrogen and argon matrices, of the water and ammonia (1) and hydroxylamine (2) monomers and homodimers, and have predicted the spectra of the monomers (3,4) and the water (I), ammonia (1, 5 , 6), and hydroxylamine (7) dimers, at both the Hartree-Fock and…”

Section: Introductionmentioning

confidence: 99%

Ab initio molecular orbital calculations of the infrared spectra of hydrogen bonded complexes of water, ammonia, and hydroxylamine. Part 6. The infrared spectrum of the water–ammonia complex

Yeo¹,

Ford²

1991

Can. J. Chem.

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FORD. Can. J. Chem. 69, 632 (1991). The molecular structure, interaction energy, and infrared spectrum of the linearly hydrogen bonded 1: 1 molecular complex of water and ammonia have been predicted by means of a series of ab initio molecular orbital calculations, at the level of second order Moiler-Plesset perturbation theory, using the 6-31G** basis set. The calculated wavenumbers and intensities have been compared with those calculated earlier for the respective monomers, and the wavenumber shifts and intensity changes rationalized in terms of the hydrogen bond interaction responsible for the stability of the complex.The calculated hydrogen bond energy of the complex has been compared with those of the linear water and ammonia dimers, reported in a previous publication, and the relative strengths of interaction of the three aggregates have been rationalized on the basis of the electron donor/acceptor capacities of the respective monomer units.

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“…First, being still a relatively small molecule, it allows the application of sufficient accurate ab initio calcula tions. Second, chemically situated between water and ammonia [2] and being a good solvent for electrolytes, MC and/or MD simulations of ions in hydroxylamine as solvent will be of particular interest for compari sons with similar simulations for water [3], ammonia [4] and water/ammonia mixtures [5] as solvents. Third, the possibility of forming several types of hydrogen bonds and the existence of two possible coordination sites for ions make this molecule an especially versatile and challenging example for a theoretical approach, as experimental methods for structural investigations of hydroxylamine solutions meet several restrictions that could be overcome by the quantum chemical and statistical simulation treatment.…”

Section: Introductionmentioning

confidence: 99%

Intermolecular Potential Function for Hydroxylamine Dimer Interactions from ab initio Calculations

Michopoulos

Botschwina

Rode

1991

Zeitschrift Für Naturforschung A

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Dedicated to Dr. K. Heinzinger on the occasion of his 60 th birthdayThe derivation of an intermolecular potential function for the interaction of two hydroxylamine molecules, based on ab initio SCF-ECP calculations is reported. Ab initio values were compared for selected geometries with those obtained from calculations with much larger basis sets, inluding electron correlation effects by the CEPA method. A total 658 energy values were then fitted to an analytic sum of atom-atom isotropic pair potential functions, whose functional form was given a simple electrostatic interpretation. The major difficulties, arising from the relatively low values of the stabilisation energies of the system and the numerous possibilities to form hydrogen bonds, were overcome by a careful selection of sufficient points on the potential hypersurface, introduction of cut-offs and weight factors. The obtained function was seen to be able to give a good reproduction of the interaction energies and proved suitable in a preliminary MC simulation.I n te r m o le c u la r P o te n tia l F u n c tio n fo r H y d r o x y la m in e D im e r I n te r a c tio n s fro m a b in itio C a lc u la tio n s IntroductionFor the computer simulation of liquids [1], realistic pair potentials between the molecules involved are needed.In this note we report the construction of a poten tial function for the interaction between two hydroxyl amine molecules based on ab initio SCF calculations. Hydroxylamine has been chosen for several reasons. First, being still a relatively small molecule, it allows the application of sufficient accurate ab initio calcula tions. Second, chemically situated between water and ammonia [2] and being a good solvent for electrolytes, MC and/or MD simulations of ions in hydroxylamine as solvent will be of particular interest for compari sons with similar simulations for water [3], ammonia [4] and water/ammonia mixtures [5] as solvents. Third, the possibility of forming several types of hydrogen bonds and the existence of two possible coordination sites for ions make this molecule an especially versatile and challenging example for a theoretical approach, as experimental methods for structural investigations of hydroxylamine solutions meet several restrictions that could be overcome by the quantum chemical and statistical simulation treatment.Reprint requests to Prof. Dr. B. M. Rode, Institut für Anorg. und Analytische Chemie, Universität Innsbruck, Innrain 52a. A-6020 Innsbruck. Österreich. Method Monomer Geometry and Basis SetAs a first step, full geometry optimisations by the force field method have been carried out for hydroxyl amine with various basis sets. As the results collected in Table 1 show, considerably diverging data are ob tained, and even the best of these standard basis sets do not lead to full agreement with experimental data [6]. Moreover, it could be expected from results for hydrogen peroxide and hydrazine [7], that electron correlation will be a non-negligible factor for the determination of the equilibrium geome...

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The infrared spectrum of the hydroxylamine dimer

Cited by 34 publications

References 8 publications

Efficient surface formation route of interstellar hydroxylamine through NO hydrogenation. II. The multilayer regime in interstellar relevant ices

Efficient surface formation route of interstellar hydroxylamine through NO hydrogenation. II. The multilayer regime in interstellar relevant ices

Ab initio molecular orbital calculations of the infrared spectra of hydrogen bonded complexes of water, ammonia, and hydroxylamine. Part 6. The infrared spectrum of the water–ammonia complex

Intermolecular Potential Function for Hydroxylamine Dimer Interactions from ab initio Calculations

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