Photochemical generation of H2NCNX, H2NNCX, H2NC(NX) (X = O, S) in low-temperature matrices

The [NH2, C, N, O] and the [NH2, C, N, S] molecular systems were investigated by computational and matrix-isolation spectroscopic methods. The determination of the equilibrium structures and relative energies by CCSD(T) method was followed by the computation of the harmonic and anharmonic vibrationa...

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Bibliographic Details
Published in:The Journal of chemical physics 2017-01, Vol.146 (2), p.024305-024305
Main Authors: Vörös, Tamás, Lajgút, Győző György, Magyarfalvi, Gábor, Tarczay, György
Format: Article
Language:English
Subjects:
Anharmonicity
Isomers
Low temperature
Photolysis
Ultraviolet lasers
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Summary:The [NH2, C, N, O] and the [NH2, C, N, S] molecular systems were investigated by computational and matrix-isolation spectroscopic methods. The determination of the equilibrium structures and relative energies by CCSD(T) method was followed by the computation of the harmonic and anharmonic vibrational wavenumbers, infrared intensities, relative Raman activities, and UV excitation energies. These computed data were used to assist the identification of products obtained by UV laser photolysis of 3,4-diaminofurazan and 3,4-diaminothiadiazole in low-temperature Ar and Kr matrices. It is shown that two open-chain H2NNCX and H2NCNX and one cyclic H2NC(NX) (X = O, S) isomers are generated in the case of both systems. Except for H2NNCO and H2NCNS, the present study reports the first generation and spectroscopic identification of these compounds.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4973236