Generation and spectroscopic identification of NCXNC and NCNCX (X=S, Se) in low-temperature inert matrices

Vörös, Tamás; Pacsai, Bálint; Magyarfalvi, Gábor; Tarczay, György

doi:10.1016/j.jms.2015.07.003

Cited by 5 publications

(1 citation statement)

References 88 publications

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“…Some of the computations were carried out by my supervisor or by co-authors, this is also indicated in footnotes at the appropriate sections. 128 It is shown in Table 2.1, that altogether five isomers are known from these systems. The main aim of this work was to supplement the condensed-phase IR spectra of sulfur dicyanide (NCSCN) and selenium dicyanide (NCSeCN) molecules and to generate previously unknown isomers by UV irradiation.…”

Section: Quantum-chemical Computationsmentioning

confidence: 99%

Matrix-isolation study of pseudohalogens and their derivatives

Vörös¹

2018

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Section: Quantum-chemical Computationsmentioning

confidence: 99%

Matrix-isolation study of pseudohalogens and their derivatives

Vörös¹

2018

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Photochemical Formation of Diazenecarbaldehyde (HNNCHO) and Diazenecarbothialdehyde (HNNCHS) in Low-Temperature Matrices

et al. 2018

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The photochemical decomposition of 1,2,4-oxadiazole-3,5-diamine and 1,2,4-thiadiazole-3,5-diamine was investigated in low-temperature Ar and Kr matrixes at different wavelengths. The analysis of matrix-isolation infrared (MI-IR) spectra aided by high-level quantum chemical computations showed not only that these photochemical reactions yield [NH, C, N, X] (X = O, S) isomers but also that the bands of a novel, formerly unobserved species were observed. The comparison of computed IR spectra of potential products with the observed spectra suggests that these species are the diazenecarbaldehyde (HNNCHO) and diazenecarbothialdehyde (HNNCHS). Neither of the reactive HNNCHO and HNNCHS molecules was observed experimentally before. Both molecules are identified in the matrix as a complex with the other photoproduct, NHCN. Comparison of the present experiments with former photochemical experiments on 1,2,5-oxadiazole-3,4-diamine and 1,2,5-thiadiazole-3,4-diamine and the analysis of the rate of formation of the different photoproducts indicate that HNNCHO and HNNCHS are formed in a different reaction path than HNNCX and HNC(NX) (X = O, S), and not by photoisomerization from these latter products.

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

Vörös

Lajgut

Magyarfalvi

et al. 2017

The Journal of Chemical Physics

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The [NH, C, N, O] and the [NH, 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 HNNCX and HNCNX and one cyclic HNC(NX) (X = O, S) isomers are generated in the case of both systems. Except for HNNCO and HNCNS, the present study reports the first generation and spectroscopic identification of these compounds.

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Generation and spectroscopic identification of NCXNC and NCNCX (X=S, Se) in low-temperature inert matrices

Cited by 5 publications

References 88 publications

Matrix-isolation study of pseudohalogens and their derivatives

Matrix-isolation study of pseudohalogens and their derivatives

Photochemical Formation of Diazenecarbaldehyde (HNNCHO) and Diazenecarbothialdehyde (HNNCHS) in Low-Temperature Matrices

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

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