A matrix isolation and computational study of the [C, N, F, S] isomers

Tibor Pasinszki, Gábor Bazsó, Melinda Krebsz, György Tarczay

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The potential energy surface (PES) of the [C, N, F, S] system was investigated by quantum chemical and experimental methods. Seven minima were located on the ground state PES by density functional and ab initio electronic structure calculations. Four of these isomers, FSCN, FSNC, FCNS and FNCS, have an acyclic structure, while the other three, FC(NS), FS(CN) and FN(SC), form a three-membered fluorine-substituted ring. Out of these seven theoretically predicted isomers, FCNS and FC(NS) were successfully prepared in low-temperature Ar and Kr matrices by photochemical methods. The identification of these species was based on experimental considerations as well as on comparison of their IR spectra to computed anharmonic vibrational frequencies and infrared intensities. The present paper describes not only the first generation of both FCNS and FC(NS) species, but also reports the first time that a substituted CNS ring has been experimentally identified.

Original languageEnglish
Pages (from-to)9458-9467
Number of pages10
JournalPhysical Chemistry Chemical Physics
Issue number41
Publication statusPublished - Oct 22 2009


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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