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Issue 41, 2009
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A matrix isolation and computational study of the [C, N, F, S] isomers

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Abstract

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.

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

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Publication details

The article was received on 02 Jul 2009, accepted on 31 Jul 2009 and first published on 21 Aug 2009


Article type: Paper
DOI: 10.1039/B913204J
Phys. Chem. Chem. Phys., 2009,11, 9458-9467

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

    T. Pasinszki, G. Bazsó, M. Krebsz and G. Tarczay, Phys. Chem. Chem. Phys., 2009, 11, 9458
    DOI: 10.1039/B913204J

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