Vibrational Spectra of 2-(2'-Pyridyl)imidazole in a Solid and Solutions: Experiment and Quantum-Chemistry Calculations

Abstract

FT-infrared and Raman spectra of 2-(2'-pyridyl)imidazole (2PI) in the solid state, as well as FTIR solutions spectra in carbon tetrachloride and dichloromethane, are investigated. Quantum-chemical calculations of the 2PI molecule and some of its clusters are fulfilled within several theory levels. Based on the joint analysis of the experimental and simulated data, the spectra are interpreted, taking into consideration the possibility of the formation of intermolecular hydrogen bonds.