Structural manifestations of proton transfer in complexes of 2,6-dichlorophenols with pyridines

Abstract

DFT B3LYP/6-31G(d,p) calculations were performed to describe the proton transfer reaction pathway in the 2,6-dichlorophenolate of pyridine. The aim of these calculations was to establish the character of the dependence of the structure parameters on the proton transfer and comparing the results with known structures, e.g. the 2,6-dichloro-4-nitro- and pentachlorophenolates of pyridines. To make this comparison more reliable, the calculations were repeated with the use of a reaction-field correction with the Onsager radius and electric permittivity taken from the solid-state measurements. The calculations show that the second approach gives a better description of the structural modifications during the proton transfer.