A nuclear magnetic resonance calibration of a b i n i t i o and semiempirical molecular orbital calculations of the conformational energies of 2-fluorobenzyl alcohol

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Abstract
Of the 24 spectral parameters describing the high resolution proton and fluorine nuclear magnetic resonance spectra of 2‐fluorobenzyl alcohol, the conformational dependence of four is sufficiently well known for a comparison with conformational energy predictions from ab initio (STO−3G) and semiempirical (INDO and MINDO/3) molecular orbital calculations. Such calculations are performed for 18 conformations and the prediction by STO‐3G of the four spectral parameters is in good agreement with experiment. The ab initio calculations are much more expensive than the semiempirical calculations but are also much more reliable.