Solvent effects on the NH stretching of 1-(4-pyridyl)piperazine

Abstract

The solvent effects on the NH stretching of 1-(4-pyridyl)piperazine (1-4pypp, C9H13N3) are investigated by density functional theory (DFT). The B3LYP hybrid density functional is used with the 6-311+G(3df,p) basis set in the polarizable continuum model (PCM). Computations are performed with 18 different polar or non-polar solvents. The calculated frequencies of the solvent-induced NH stretching vibrations are correlated with some solvent parameters such as the Kirkwood–Bauer–Magat (KBM) equation, the solvent acceptor number (AN), Swain parameters, and the linear solvation energy relationships (LSER). The present work explores the effects of the medium on the ν(NH) vibrations. The findings of this research can be useful for piperazines.