CF3CF2N=S(F)CF3: vibrational spectra and conformational properties.
Spectrochim Acta A Mol Biomol Spectrosc
; 125: 1-6, 2014 May 05.
Article
en En
| MEDLINE
| ID: mdl-24534423
ABSTRACT
The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2N=S(F)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations, CF3CF2N=S(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (C-N bond anticlinal with respect to the C-S-F bisector angle) and a less abundant syn conformer showing C1 symmetry as well (ΔG°≈1.5 kcal mol(-1)). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Espectrometría Raman
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Vibración
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Fluoruros
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Conformación Molecular
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2014
Tipo del documento:
Article
País de afiliación:
Argentina