Phase behaviour analysis of a benzoic acid homologue: Theoretical study

Current system for investigation is p-n-Octyloxy Benzoic acid (OOBA). Interaction energies of this compound studied both in vacuum and a polar aprotic solvent dimethylformamide (DMF, ε=38) different modes interaction. Net atomic charges dipole moments at each center have been determined by using complete neglect differential overlap (CNDO/2) method. Molecular geometry generated on the basis published crystallographic data. Long-range intermolecular interactions governed modified Rayleigh–Schrodinger perturbation theory multicentered-multipole expansion Short-range treated 6-exponential potential function. Statistical thermodynamic approach has adopted calculation analysis Helmholtz free entropies to establish phase behaviour stability OOBA.