Vibrational circular dichroism,absolute configuration and predominant conformations of volatile anesthetics: 1,2,2,2-tetrafluoroethyl methyl ether |
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| Affiliation: | 1. Department of Pharmaceutical Chemistry, School of Pharmacy, International Medical University, Bukit Jalil, 57000 Kuala Lumpur, Malaysia;2. Faculty of Science, Universiti Tunku Abdul Rahman, 31900 Kampar, Perak, Malaysia;3. Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia;4. Department of Biological Sciences, Sunway University, 47500 Bandar Sunway, Malaysia |
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| Abstract: | Vibrational absorption and circular dichroism spectra of (−)-1,2,2,2-tetrafluoroethyl methyl ether have been measured in CCl4 solution in the 2000–900 cm−1 region. These spectra are compared with the ab initio predictions of absorption and VCD spectra obtained with density functional theory using B3LYP/6-31G* and B3PW91/6-311G(2d) basis sets for different conformers of (R)-1,2,2,2-tetrafluoroethyl methyl ether. The results suggest that the trans-conformer of 1,2,2,2-tetrafluoroethyl methyl ether is predominant in the solution phase and that the (−)-enantiomer has the R-configuration. |
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