Molecular mechanics calculation on the hydroxyl stretching frequency in saturated alcohols. Part III. Acyclic alcohols
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.
- Publication:
-
Journal of Molecular Structure
- Pub Date:
- October 1986
- DOI:
- Bibcode:
- 1986JMoSt.147..243C