INVESTIGADORES
ROBLES Norma Lis
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 - 98
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.