Rotational isomerism around the C-O bond in saturated acyclic alcohols - assignment of the experimental IR hydroxyl stretch bands using semiempirical MO and ab initio calculations

We have assessed the abilities of semiempirical MO and ab initio frequency calculations to predict the experimental IR hydroxyl stretch frequencies. It was shown that ab initio calculations using medium to large basis sets at the Hartree-Fock level semiquantitatively reproduce the experimental hydroxyl stretch frequency pattern for the simple saturated alcohols methanol, ethanol, 2-propanol and t-butyl alcohol. Furthermore we have shown this to be the case for the sterically crowded alcohol 2,2-dimethylpropanol(neopentyl alcohol). (C) 1997 Elsevier Science B.V.