Abstract
The molecular structure and conformational properties of ethyl trifluoroacetate, CF 3CO 2CH 2CH 3, were determined in the gas phase by electron diffraction, and vibrational spectroscopy (IRand Raman). The experimental investigations were supplemented by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. Experimental and theoretical methods result in two structures with C s (anti-anti) and C 1 (anti-gauche) symmetries, the former being slightly more stable than the latter. The electron-diffraction data are best fitted with a mixture of 56% anti-gauche and 44% anti-anti conformers. The conformational preference was also studied using the total energy scheme, and the natural bond orbital scheme. Also, the infrared spectra of CF 3CO 2CH 2CH 3 are reported for the gas, liquid and solid states, as is the Raman spectrum of the liquid. The comparison of experimental averaged IR spectra of C s and C 1 conformers provides evidence for the predicted conformations in the IR spectra. Harmonic vibrational wavenumbers and scaled force fields have been calculated for both conformers. Copyright © 2009 John Wiley & Sons, Ltd.
| Original language | Undefined/Unknown |
|---|---|
| Pages (from-to) | 1357-1368 |
| Number of pages | 12 |
| Journal | JOURNAL OF RAMAN SPECTROSCOPY |
| Volume | 41 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - Oct 2010 |
Bibliographical note
Cited By (since 1996):3Export Date: 1 October 2013
Source: Scopus
CODEN: JRSPA
doi: 10.1002/jrs.2550
Language of Original Document: English
Correspondence Address: Ben Altabef, A.; INQUINOA, CONICET-Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN Tucumán, Argentina; email: [email protected]
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Keywords
- DFT calculations
- Gas-phase electron diffraction
- Infrared and Raman spectroscopy
- Internal barrier to rotation