Abstract:Hydroxyl-stretching frequencies ( voH) were estimated for a number of 4-substituted and 2.6disubstituted phenols using the AM I all-valence electron molecular orbital approximation. There was significant correlation between calculated and experimentally observed frequencies with better correlation observed with the gas phase as compared with dilute solution-phase values. Significant Hammett sigma-rho relationships were recorded for the 4-substituted phenols, consistent with experimental observations. The VOH s… Show more
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