Vibrational Spectra and Gas Phase Structure of Bis(trifluoromethyl)-N- Methylsulfimide, CH3NS(CF3)2.

ROSA MARIA SUSANA ALVAREZ; CUTIN, E.; OBERHAMMER, H.; ROBLES, N.L.; MEWS,R.; TRAUTNER, F.

INORGANIC CHEMISTRY

American Chemical Society

Año: 2005 vol. 44 p. 7590 - 7594

0020-1669

The molecular structure of N-methyl-S,S-bis(trifluoromethyl)sulfimide, CH3NdS(CF3)2, was determined by gas electron diffraction and quantum chemical calculations [B3LYP and MP2 with 6-31+G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS diffraction and quantum chemical calculations [B3LYP and MP2 with 6-31+G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS diffraction and quantum chemical calculations [B3LYP and MP2 with 6-31+G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS diffraction and quantum chemical calculations [B3LYP and MP2 with 6-31+G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS 3NdS(CF3)2, was determined by gas electron diffraction and quantum chemical calculations [B3LYP and MP2 with 6-31+G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS +G(2df,p) basis sets]. Furthermore, vibrational spectra, IR (gas) and Raman (liquid), were recorded. These spectra were assigned by comparison with analogous molecules and with calculated frequencies and intensities (HF, B3LYP, and MP2 with 6-311G* basis sets). All experimental data and computational methods result in a single conformer with syn orientation of the CH3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS 3 group relative to the bisector of the two CF3 groups. The molecule possesses C1 symmetry, slightly distorted from CS3 groups. The molecule possesses C1 symmetry, slightly distorted from CS symmetry. The NdS bond length in this compound [1.522(10) Å] is longer than that in imidosulfur difluorides RNdSF2 [1.476(4) Å - 1.487(5) Å]. RNdSF2 [1.476(4) Å - 1.487(5) Å]. RNdSF2 [1.476(4) Å - 1.487(5) Å]. RNdSF2 [1.476(4) Å - 1.487(5) Å]. dS bond length in this compound [1.522(10) Å] is longer than that in imidosulfur difluorides RNdSF2 [1.476(4) Å - 1.487(5) Å].dSF2 [1.476(4) Å - 1.487(5) Å].