Three-component complex of piperidine-ethanol, p-hydroxybenzoic acid and water studied by X-ray, Raman, FTIR and DFT

A novel and unique crystalline three-component complex was formed of 2-(1-piperidine)ethanol, p-hydroxybenzoic acid and water at the,ratio 1:1:1. Its structure has been determined by single-crystal Xray diffraction. This is an example of a hydrogen-bonded interaction between amino, alcohol and benzoic acid molecules. Water acts as a bridge between molecules. The molecules are linked through medium strong OH hydrogen bonds from 2.665(6) to 2.813(6) angstrom and NH center dot center dot center dot O one 2.744(5)angstrom in length. The molecular structure of 2-(1-piperidinium)ethanol p-hydroxybenzoate hydrate has been characterized by FTIR and Raman spectra and optimized at the B3LYP/6-311++G(d,p) level of theory. The potential energy distributions (PED) have been used to assign the vibrational spectra. Charge delocalization was analyzed using the natural bond orbital (NBO) methods. (C) 2017 Elsevier B.V. All rights reserved.