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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Guirgis, Gamil A. Horn, Anne Dukes, Horace W. Wyatt, Justin K. Aleksa, Valdemaras Klaeboe, Peter Nielsen, Claus J. |
| Description | Country affiliation: United States Author Affiliation: Guirgis GA ( Department of Chemistry & Biochemistry, College of Charleston, Charleston, SC 29403, USA.); Dukes HW ( Department of Chemistry & Biochemistry, College of Charleston, Charleston, SC 29403, USA.); Wyatt JK ( Department of Chemistry & Biochemistry, College of Charleston, Charleston, SC 29403, USA.); Nielsen CJ ( CTCC, Department of Chemistry, University of Oslo, P.O. Box 1033, NO-0315 Oslo, Norway.); Horn A ( CTCC, Department of Chemistry, University of Oslo, P.O. Box 1033, NO-0315 Oslo, Norway.); Aleksa V ( CTCC, Department of Chemistry, University of Oslo, P.O. Box 1033, NO-0315 Oslo, Norway); Klaeboe P ( CTCC, Department of Chemistry, University of Oslo, P.O. Box 1033, NO-0315 Oslo, Norway. Electronic address: peter.klaboe@kjemi.uio.no.) |
| Abstract | Raman spectra of 1,1-difluoro-1-silacyclohexane as a liquid, and as a solid at 78 K were recorded and depolarization data obtained. The infrared spectra of the vapour, liquid and amorphous and crystalline solids have been studied. In the low temperature IR and Raman spectra eight and three bands, respectively, were shifted a few cm(-1) when the sample crystallized. No bands vanished after crystallization in agreement with the assumption that only one conformer (chair) was present in all the states of aggregation. The compound exists in the stable chair conformation, whereas in the parent silacyclohexane a possible twist form should have more than 15 kJ mol(-1) higher energies than the chair, as derived from various calculations. The wavenumbers of the vibrational modes were calculated in the harmonic and anharmonic approximation employing B3LYP/cc-pVTZ calculations. The 27 A' and 21 Aâ ³ fundamentals were assigned on the basis of the calculations, infrared vapour contours, Raman depolarization measurements and infrared and Raman band intensities. An average, relative deviation of 1.5% was found between the observed and the anharmonic wavenumbers for the 48 modes. |
| ISSN | 13861425 |
| Volume Number | 136 Pt A |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-02-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Heterocyclic Compounds, 1-ring Chemistry Models, Chemical Organosilicon Compounds Crystallization Molecular Conformation Quantum Theory Spectrophotometry, Infrared Spectrum Analysis, Raman Methods Vibration Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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