CF3CF2NS(F)CF3: Vibrational spectra and conformational properties
| Autor: | Norma Lis Robles, Edgardo H. Cutin, Heinz Oberhammer, Rüdiger Mews |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Quantum chemical
Chemistry Físico-Química Ciencia de los Polímeros Electroquímica Ciencias Químicas Infrared spectroscopy VIBRATIONAL SPECTROSCOPY 1 1 1-TRIFLUORO-N-(1 1 2 2 2- PENTAFLUOROETHYL) METHANESULFINIMIDOYL FLUORIDE Atomic and Molecular Physics and Optics Symmetry (physics) Spectral line Analytical Chemistry symbols.namesake Crystallography CONFORMATIONAL EQUILIBRIUM Molecular vibration symbols QUANTUM CHEMICAL CALCULATIONS Raman spectroscopy Instrumentation Conformational isomerism CIENCIAS NATURALES Y EXACTAS Spectroscopy Vibrational spectra |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 125:1-6 |
| ISSN: | 1386-1425 |
| Popis: | The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2N=S(F)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations,CF3CF2N=S(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (CAN bond anticlinal with respect to the CASAF bisector angle) and a less abundant syn conformer showing C1 symmetry as well (DG 1.5 kcal mol1). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra. Fil: Robles, Norma Lis. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina Fil: Oberhammer, Heinz . Universität Tübingen; Alemania Fil: Mews, Rüdiger . Universitat Bremen; Alemania Fil: Cutin, Edgardo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Quimica del Noroeste; Argentina. Universidad Nacional de Tucumán; Argentina |
| Databáze: | OpenAIRE |
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