CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
(1,1-Dichloro-2,2,2-trifluoroethylimino)sulfur dichloride, CF3CCl2N=SCl2: Vibrational Spectra and Quantum Chemical Calculations
Autor/es:
ANDREA FLORES ANTOGNINI, EDGARDO HUGO CUTIN, NORMA LIS ROBLES, HEINZ OBERHAMMER
Revista:
JOURNAL OF MOLECULAR STRUCTURE
Editorial:
Elsevier
Referencias:
Lugar: Amsterdam; Año: 2009 vol. 930 p. 95 - 95
ISSN:
0022-2860
Resumen:
The vibrational spectra of (1,1-dichloro-2,2,2-trifluoroethylimino)sulfur dichloride, CF3CCl2N=SCl2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the HF, B3LYP (6- 311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (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 Calculations predict the presence of a second stable conformer with anticlinal 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 Calculations predict the presence of a second stable conformer with anticlinal state with Raman spectroscopy. Quantum chemical calculations at the HF, B3LYP (6- 311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (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 Calculations predict the presence of a second stable conformer with anticlinal 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 Calculations predict the presence of a second stable conformer with anticlinal 3CCl2N=SCl2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the HF, B3LYP (6- 311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (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 Calculations predict the presence of a second stable conformer with anticlinal 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 Calculations predict the presence of a second stable conformer with anticlinal 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 Calculations predict the presence of a second stable conformer with anticlinal 3 group relative to the N=S bond. Calculations predict the presence of a second stable conformer with anticlinalanticlinal orientation of the SCl2 group which, however, possesses considerably higher energy and is therefore not observed in the analysis of the experimental vibrational spectra. The vibrational spectra were assigned for a single conformer in accordance with these calculations. is therefore not observed in the analysis of the experimental vibrational spectra. The vibrational spectra were assigned for a single conformer in accordance with these calculations. 2 group which, however, possesses considerably higher energy and is therefore not observed in the analysis of the experimental vibrational spectra. The vibrational spectra were assigned for a single conformer in accordance with these calculations.