A comparative study on vibrational, conformational and electronic structure of 2-(hydroxymethyl)pyridine and 3-(hydroxymethyl)pyridine

► Conformational analysis of 2-(hydroxymethyl)pyridine (2HMP) and 3-(hydroxymethyl)pyridine (3HMP) was carried out. ► Temperature dependence of thermodynamic properties of 2HMP and 3HMP were determined. ► Complete structural and vibrational analysis were done. ► The reactive sites were analysed by determining the electrostatic potentials of the compounds. ► HOMO and LUMO energies and their electronic properties were discussed.