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

Tamás Vörös, Bálint Pacsai, G. Magyarfalvi, G. Tarczay

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Equilibrium structures and relative energies of nine-nine (seven open-chain and two cyclic) isomers of the [2C, 2N, X] systems (X = O, S, Se) were determined by the CCSD(T) method. Harmonic and anharmonic vibrational wavenumbers, infrared and Raman intensities, and UV excitation energies were also computed to assist in the spectroscopic identification of these species. The isomers of the [2C, 2N, S] and the [2C, 2N, Se] systems were studied by matrix-isolation IR spectroscopy. First, NCSCN and NCSeCN were prepared and investigated in low-temperature Ar and Kr matrices. Then these species were photolyzed in the matrices at 254 nm, which led to the formation of other isomers. Comparing matrix-isolation and computed IR spectra, the previously known NCNCS molecule, and the novel NCSNC, NCSeNC, and NCNCSe species were identified among the photolysis products.

Original languageEnglish
Pages (from-to)95-104
Number of pages10
JournalJournal of Molecular Spectroscopy
Volume316
DOIs
Publication statusPublished - Jun 15 2015

Keywords

  • Astrochemical species
  • IR spectroscopy
  • Matrix isolation
  • Photochemistry
  • Pseudohalogens

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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