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

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