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

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.