Spectra and structure of small ring compounds. Part LVII—Raman and infrared spectra, vibrational assignment and ab initio calculations of cyclopropyltrifluorosilane

Beitrag in einer Fachzeitschrift
(Originalarbeit)


Details zur Publikation

Autor(en): Little T, Qtaitat M, Durig J, Dakkouri M, Dakkouri AS
Zeitschrift: Journal of Raman Spectroscopy
Jahr der Veröffentlichung: 1990
Band: 21
Heftnummer: 9
Seitenbereich: 591-600
ISSN: 1097-4555


Abstract


The Raman (3500–20 cm) and infrared (3500–40 cm) spectra of gaseous and solid cyclopropyltrifluorosilane have been recorded. Additionally, the Raman spectrum of the liquid has been recorded and qualitative depolarization ratios have been obtained. From these data a complete assignment of the normal vibrational modes is provided. The fundamental vibrational frequencies have also been calculated from ab initio Hartree‐Fock calculations with the 3–21G* basis set. The force field obtained from these calculations has been used to carry out a normal coordinate analysis with a chosen set of symmetry coordinates. The molecular structure and potential surface governing internal rotation of the SiF moiety have been calculated using both the 3–21G* and 6–31G* basis sets. Additionally, the SiF torsional mode has been observed in the far‐infrared spectrum of the gas as a broad band centered at 46 cm and from this frequency a periodic threefold barrier to internal rotation has been determined to be 420 cm (1.2 kcal mol). These results are compared with corresponding quantities for some similar molecules. Copyright © 1990 John Wiley & Sons, Ltd.


FAU-Autoren / FAU-Herausgeber

Dakkouri-Baldauf, Andrea Dr.
Lehrstuhl für Werkstoffwissenschaften (Glas und Keramik)


Autor(en) der externen Einrichtung(en)
Universität Ulm
University of South Carolina


Zitierweisen

APA:
Little, T., Qtaitat, M., Durig, J., Dakkouri, M., & Dakkouri, A.S. (1990). Spectra and structure of small ring compounds. Part LVII—Raman and infrared spectra, vibrational assignment and ab initio calculations of cyclopropyltrifluorosilane. Journal of Raman Spectroscopy, 21(9), 591-600. https://dx.doi.org/10.1002/jrs.1250210911

MLA:
Little, T.S., et al. "Spectra and structure of small ring compounds. Part LVII—Raman and infrared spectra, vibrational assignment and ab initio calculations of cyclopropyltrifluorosilane." Journal of Raman Spectroscopy 21.9 (1990): 591-600.

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