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

Tamás Vörös; Győző György Lajgút; Gábor Magyarfalvi; György Tarczay

doi:10.1063/1.4973236

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

J Chem Phys. 2017 Jan 14;146(2):024305. doi: 10.1063/1.4973236.

Authors

Tamás Vörös¹, Győző György Lajgút¹, Gábor Magyarfalvi¹, György Tarczay¹

Affiliation

¹ Institute of Chemistry, Eötvös University, P.O. Box 32, H-1518 Budapest 112, Hungary.

PMID: 28088164
DOI: 10.1063/1.4973236

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.