Vibrational spectra and gas-phase structure of N-methyl-S,S-bis(trifluoromethyl)sulfimide, CH3N=S(CF3)2 |
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Authors: | Trautner Frank Alvarez Rosa M S Cutin Edgardo H Robles Norma L Mews Rüdiger Oberhammer Heinz |
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Institution: | Institut für Physikalische und Theoretische Chemie, Universit?t Tübingen, 72076 Tübingen, Germany. |
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Abstract: | The molecular structure of N-methyl-S,S-bis(trifluoromethyl)sulfimide, CH3N=S(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 symmetry. The N=S bond length in this compound 1.522(10) A] is longer than that in imidosulfur difluorides RN=SF2 1.476(4) A - 1.487(5) A]. |
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