Abstract
Abstract The conformational energies of 1-fluoro-2-propanol have been studied using ab initio molecular orbital theory employing minimal (STO-3G) and extended (4-31G) basis sets. The calculations favor the internally H-bonded conformations (I and III). A recent microwave study of the molecule has only detected conformation I, suggesting that conformation III is at least 0.75 kcal/mol higher in energy. Partial geometry optimizations at both levels of theory suggest that the two gauche conformations (I and III) are rather similar energetically and should be experimentally detectable. The conformational energies are analyzed in terms of a Fourier-type expansion of the potential function. The barrier to rotation of the methyl group has also been computed.
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