Gas Phase Structure of Ruppert's Reagent, CF3SiMe3

Gas Phase Structure of Ruppert's Reagent, CF3SiMe3

CF3SiMe3 (Ruppert's reagent) has been investigated by gas phase electron diffraction, microwave spectroscopy and quantum chemical methods, deriving structural parameters and the barrier height for the methyl torsion. The bond length of the Si−CF3 bond, 1.941(3) Å, is the longest Si−C bond obser...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-09, Vol.109 (37), p.8438-8442
Hauptverfasser: Klatte, Katrin, Christen, Dines, Merke, Ilona, Stahl, Wolfgang, Oberhammer, Heinz
Format: Artikel
Sprache:eng
Schlagworte:
Fluorine - chemistry
Gases
Hydrocarbons, Fluorinated - chemistry
Indicators and Reagents - chemistry
Microwaves
Models, Molecular
Molecular Conformation
Quantum Theory
Silicon - chemistry
Spectrum Analysis
Trimethylsilyl Compounds - chemistry
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Zusammenfassung:CF3SiMe3 (Ruppert's reagent) has been investigated by gas phase electron diffraction, microwave spectroscopy and quantum chemical methods, deriving structural parameters and the barrier height for the methyl torsion. The bond length of the Si−CF3 bond, 1.941(3) Å, is the longest Si−C bond observed so far in the gas phase. The V 3 barrier for the methyl group torsion (V 3 = 5.71 kJ/mol) is only slightly lower than barriers determined for other trimethylsilane compounds.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp053600z