Abstract
General tendencies in structure modifications resulting from proton transfer in complexes of six selected phenols with trimethylamine are established on the basis of DFT B3LYP/6-31G(d,p) calculations with complete optimization of the structure for a given OH distance. It was found that various parameters linearly depend on C–O distance ( d(CO)). Separate correlation lines are obtained for the complexes of different phenols. Values d(CO) depend on substitution and are proportional to p K a. The O–H distance does not depend on p K a in free phenols, but is strongly sensitive, while is engaged into hydrogen bond.
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