INQUINOA 21218
INSTITUTO DE QUIMICA DEL NOROESTE
Unidad Ejecutora - UE
artículos
Título:
CF3CF2N@S(F)CF3: Vibrational spectra and conformational properties
Autor/es:
NORMA L. ROBLES; HEINZ OBERHAMMER; RÜDIGER MEWS; EDGARDO H. CUTIN
Revista:
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Lugar: Amsterdam; Año: 2014 vol. 125 p. 1 - 6
ISSN:
1386-1425
Resumen:
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 (CAN bond anticlinal with respect to the CASAF bisector angle) and a less abundant syn conformer showing C1 symmetry as well (DG 1.5 kcal mol1). 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.
