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- W2020959367 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." @default.
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- W2020959367 date "2007-04-01" @default.
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- W2020959367 title "Conformational analysis and vibrational assignments of 2,2,3,3-tetrafluoro-1-propanol CHF2CF2CH2OH as three-rotors system" @default.
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- W2020959367 doi "https://doi.org/10.1016/j.saa.2006.04.045" @default.
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