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

Little T, Qtaitat M, Durig J, Dakkouri M, Dakkouri AS (1990)

Publication Status: Published

Publication Type: Journal article, Original article

Publication year: 1990

Journal

Journal of Raman Spectroscopy

Book Volume: 21

Pages Range: 591-600

Journal Issue: 9

DOI: 10.1002/jrs.1250210911

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.

Authors with CRIS profile

Andrea Dakkouri-Baldauf Lehrstuhl für Glas und Keramik

Involved external institutions

Universität Ulm DE Germany (DE) University of South Carolina US United States (USA) (US)

How to cite

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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