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 frequ ency calculations to predict the experimental IR hydroxyl stretch freq uencies. It was shown that ab initio calculations using medium to larg e basis sets at the Hartree-Fock level semiquantitatively reproduce th e experimental hydroxyl stretch frequency pattern for the simple satur ated alcohols methanol, ethanol, 2-propanol and t-butyl alcohol. Furth ermore we have shown this to be the case for the sterically crowded al cohol 2,2-dimethylpropanol(neopentyl alcohol). (C) 1997 Elsevier Scien ce B.V.