Estimation of mesogenic character of disubstituted pyridine derivatives on the basis of intermolecular interaction energy calculations

► Two pyridine derivatives differing only in relative nitrogen position within the ring have been undertaken. ► Molecular geometries have been optimized using Density Functional B3LYP with 6-31g** basis set. ► Intermolecular interaction energy has been evaluated using modified R-S perturbation theory and Buckingham formula. ► Mesogenic character has been analysed against difference in geometry as well as interaction energy at various configurations.