Vibro-conformational study of F2S(O)NCN: FTIR, pre-resonance Raman effect, force field and theoretical calculations

The FTIR spectrum for vapour and the Raman spectrum for the liquid of difluorosulphenilimine cyanide (F2S(O)NCN) are presented. CS symmetry is suggested for the main conformer in the liquid phase. Vibrational assignments are made for all but the torsional fundamental mode. The symmetry force constan...

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Bibliographic Details
Published in:Journal of molecular structure 1994-12, Vol.328, p.221-229
Main Authors: Alvarez, R.M.S., Cutin, E.H., Mack, H.-G., Sala, O., Della Védova, C.O.
Format: Article
Language:English
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Summary:The FTIR spectrum for vapour and the Raman spectrum for the liquid of difluorosulphenilimine cyanide (F2S(O)NCN) are presented. CS symmetry is suggested for the main conformer in the liquid phase. Vibrational assignments are made for all but the torsional fundamental mode. The symmetry force constants were calculated using an approximate value for the torsion. The study was complemented by theoretical calculations at various levels of sophistication. According to the ab initio methods (HF/3-21G*, HF/6-31G*, MP2/6-31G*) two stable conformations of the compound exist in the gas phase. The main form possesses CS symmetry (δ(OSNC) = 180°, trans), whilst for the less stable rotamer C1 symmetry (δ(OSNC) = 4 to 26°, near-cis) is predicted.
ISSN:0022-2860
1872-8014
DOI:10.1016/0022-2860(94)08391-6