Abstract
The applicability of an earlier developed MM2/CNDO scheme for the accurate calculation of ν OH (gas) in saturated alcohols, is investigated for acyclic compounds containing α-t-butyl and α-ethyl groups. Experimental ν OH gas frequencies for the selected alcohols are assigned to the various OH rotamers. The predicted ν OH frequencies are in general lower than the experimental values. Calculated rotamer population is consistent with data from CCl 4 solutions. Results from the calculations show that, at least for alcohols containing α-t-butyl groups, predicted ν OH frequencies can be employed to assist in the assignment of the experimental values.
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