Abstract
Quantum-chemical calculations (B3LYP/6-31++G(d,p)) of proton affinities were performed for molecules of various structures in the gas phase. The errors in calculation results were estimated. The data on the proton affinity of several molecules for which experimental proton affinity values are unavailable were obtained. The hypothesis according to which the structure of heteroassociates in the HF-aprotic organic solvent systems depended on the proton affinity of solvent molecules was substantiated.
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