CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases
CH3N=SF2=NCH3 (1) was obtained in 88% yield from the reaction of a bis(silylated) amine RN(SiMe3)2 with a sulfur tetrafluoride imide RN=SF4 (R = R = CH3). Single crystals suitable for X-ray crystallography were obtained by low-temperature crystallization; the data were collected at 120 K. Compound 1...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/6927 |
| Acceso en línea: | http://hdl.handle.net/11336/6927 |
| Access Level: | acceso abierto |
| Palabra clave: | Sulfur Difluoride Diimides Vibrational Spectroscopy Quantum Chemistry Conformational Analysis https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | CH3N=SF2=NCH3 (1) was obtained in 88% yield from the reaction of a bis(silylated) amine RN(SiMe3)2 with a sulfur tetrafluoride imide RN=SF4 (R = R = CH3). Single crystals suitable for X-ray crystallography were obtained by low-temperature crystallization; the data were collected at 120 K. Compound 1 crystallizes in the monoclinic space group P21/c with a = 5.8356(7) Å, b = 12.1665(14) Å, c = 8.1488(8) Å, Beta = 110.381(7)°, Z = 4, in the anti-anti form (whereby anti or syn describe the orientation of the N-CH3 bonds with respect to opposite S=N bonds). The structural, conformational, and configurational properties of CH3N=SF2=NCH3 were studied by vibrational spectroscopy [IR (gas) and Raman (liquid)] and quantum chemical calculations [B3LYP and MP2 with 6-311+G(2df,p) and cc-pVTZ basis sets]. Vibrational spectroscopy in the gas and liquid phases shows evidence of a configurational equilibrium of the anti-anti form and a slightly less favored anti-syn form of CH3N=SF2=NCH3. |
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