INVESTIGADORES
CUTIN Edgardo Hugo
artículos
Título:
1,1-dichloro-2,2,2-trifluoroethyl iminosulfur dichloride, CF3CCl2N=SCl2:Vibrational Spectra and Quantum Chemical Calculations.
Autor/es:
A. FLORES ANTOGNINI, N.L. ROBLES, E. H. CUTIN, H. OBERHAMMER
Revista:
JOURNAL OF MOLECULAR STRUCTURE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2009 vol. 930 p. 95 - 98
ISSN:
0022-2860
Resumen:
The vibrational spectra of 1,1-dichloro-2,2,2-trifluoroethyl iminosulfur dichloride, CF3CCl2N=SCl2 were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations with HF and B3LYP method (6-311+G(d) and 6-311+G(2df) basis sets) and with MP2 approximation (6-31+G(d) and 6-311+G(df) basis sets) were performed. According to all calculations the lowest energy conformer possesses C1 symmetry with syn orientation of the SCl2 group relative to the N-C bond and near-trans orientation of the CF3 group relative to the N=S bond. Calculations predict the presence of a second stable conformer with anticlinal orientation of the SCl2 group which, however, possesses considerably higher energy. The vibrational spectra were assigned for a single conformer in accordance with these calculations.
