Section 62
Chapter 61,882

Molecular mechanics calculation on the hydroxyl stretching frequency in saturated alcohols: Part III. Acyclic alcohols

Ziegelhoeffer A.; De Jong J.W.; Ferrari R.; Turi Nagy L.

Journal of Molecular Structure 147(3-4): 243-253


ISSN/ISBN: 0022-2860
DOI: 10.1016/0022-2860(86)80379-9
Accession: 061881357

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The applicability of an earlier developed MM2/Cndo scheme for the accurate calculation of νOh (gas) in saturated alcohols, is investigated for acyclic compounds containing α-t-butyl and α-ethyl groups. Experimental νOh gas frequencies for the selected alcohols are assigned to the various Oh rotamers. The predicted νOh frequencies are in general lower than the experimental values. Calculated rotamer population is consistent with data from CCl4 solutions.

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