Abstract
The conformational stability of 2,2,3,3-tetrafluoro-1-propanol was investigated by DFT-B3LYP/6-311+G** and ab initio MP2/6-311+G** calculations. The calculated potential energy curves of the molecule at DFT-B3LYP level were consistent with five distinct minima that correspond to gauche(-)-gauche-gauche (G1gg), trans-trans-gauche (Ttg), trans-gauche-gauche (Tgg), trans-gauche-gauche(-) (Tgg1) and gauche(-)-gauche-trans (G1gt) conformers in the order of decreasing relative stability. The equilibrium constants for the conformational interconversion of 2,2,3,3-tetrafluoro-1-propanol were calculated and found to correspond to an equilibrium mixture of about 38% G1gg, 28% Ttg, 13% Tgg, 11% Tggt and 10% G1gt conformations at 298.15 K. The vibrational frequencies of 2,2,3,3,-tetrafluoro-1-propanol in its five stable forms were computed at B3LYP level and complete vibrational assignments were made based on normal coordinate calculations and comparison with experimental data of the molecule.
| Original language | English |
|---|---|
| Pages (from-to) | 1352-1360 |
| Number of pages | 9 |
| Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Volume | 66 |
| Issue number | 4-5 |
| DOIs | |
| State | Published - Apr 2007 |
Bibliographical note
Funding Information:The authors gratefully acknowledge the support of this work by King Fahd University of Petroleum and Minerals through grant CY/PROPANOLS/297. The authors also greatly appreciate the free access to infrared and Raman spectra provided by the National Institute of Advanced Industrial Science and Technology (AIST), Japan through the link: http://www.aist.go.jp/RIODB/SDBS .
Keywords
- 2,2,3,3-Tetrafluoro-1-propanol
- Conformational stability
- Normal coordinate analyses
- Potential energy curves
- Vibrational spectra
ASJC Scopus subject areas
- Analytical Chemistry
- Atomic and Molecular Physics, and Optics
- Instrumentation
- Spectroscopy