Spectroscopic and theoretical studies of sulfamoil fluoride, FSO2NH2 and N-(fluorosulfonyl) imidosulfuryl fluoride, FSO2NS(O)F2
| Autor: | Carlos O. Della Védova, Edgardo H. Cutin, Marta I. Mora Valdez, R.M.S. Álvarez |
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| Rok vydání: | 2003 |
| Předmět: |
Chemistry
Gas electron diffraction Organic Chemistry Ab initio Analytical Chemistry Inorganic Chemistry chemistry.chemical_compound symbols.namesake Computational chemistry symbols Physical chemistry Single bond Density functional theory Raman spectroscopy Lone pair Conformational isomerism Fluoride Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 657:291-300 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/s0022-2860(03)00407-1 |
| Popis: | FT-IR and Raman spectra of sulfamoil fluoride, FSO 2 NH 2 , and N-(fluorosulfonyl) imidosulfuryl fluoride, FSO 2 NS(O)F 2 , were obtained. The experimental data are compared to results of ab initio and density functional theory (DFT) calculations. According to the theoretical studies the main conformer of FSO 2 NH 2 possesses anti conformation (F–S single bond in anti position with respect to the nitrogen lone pair). The vibrational spectra do not confirm the presence of a second conformer in the gas and liquid phases. They have been interpreted on the basis of C S symmetry. The Raman spectra of the liquid and the gas infrared spectra of FSO 2 NS(O)F 2 have been interpreted in the terms of the existence of a single conformation possessing C 1 symmetry, as determined previously by gas electron diffraction (GED). An assignment of the observed bands is proposed for both molecules. |
| Databáze: | OpenAIRE |
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