Photochemical generation of H2NCNX, H2NNCX, H2NC(NX) (X = O, S) in low-temperature matrices.
J Chem Phys
; 146(2): 024305, 2017 Jan 14.
Article
en En
| MEDLINE
| ID: mdl-28088164
ABSTRACT
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.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2017
Tipo del documento:
Article
País de afiliación:
Hungria