Abstract

Solvent effects on the NH stretching of 1-(4-pyridyl)piperazine were researched by density functional theory. B3LYP functional wasperformed by 6-311 G(3df,p) basis set using polarizable continuum model. Calculations werefocused on 18 different solvents. The calculated frequencies of the solvent-induced NH stretching vibrations were correlated with Kirkwood-Bauer-Magat equation, the solvent acceptor number, Swain parameters and the linear solvation energy relationships. The findings of this research will be useful for the piperazines