An experimental and theoretical study of the molecular structure and vibrational spectra of iodotrimethylsilane (SiIMe3)

An experimental and theoretical study of the molecular structure and vibrational spectra of iodotrimethylsilane (SiIMe3)

The gas-phase molecular structure of iodotrimethylsilane (ITMS) has been determined from electron diffraction data. Infrared and Raman spectra have been completely assigned. The experimental work is supported by ab initio HF and MP2 calculations for the gas-phase structure determination and DFT(B3LY...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2006-01, Vol.8 (4), p.477-485
Hauptverfasser: MONTEJO, Manuel, HINCHLEY, Sarah L, BEN ALTABEF, A, ROBERTSON, Heather E, URENA, Francisco Partal, RANKIN, David W. H, LOPEZ GONZALEZ, Juan J
Format: Artikel
Sprache:eng
Schlagworte:
Chemistry
Computer Simulation
Exact sciences and technology
General and physical chemistry
Models, Chemical
Molecular Structure
Spectrophotometry, Infrared
Trimethylsilyl Compounds - chemistry
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Beschreibung
Zusammenfassung:The gas-phase molecular structure of iodotrimethylsilane (ITMS) has been determined from electron diffraction data. Infrared and Raman spectra have been completely assigned. The experimental work is supported by ab initio HF and MP2 calculations for the gas-phase structure determination and DFT(B3LYP) calculations, combined with Pulay's SQM method, for the vibrational spectra data.
ISSN:1463-9076
1463-9084
DOI:10.1039/b510827f