Molecular Ordering and Nematic Character of Nonyloxy Benzoic Acid: Solvent and Thermodynamic Potentials Effect

Abstract

Abstract: Benzoic acid derivative p-n-Nonyloxy Benzoic Acid (NOBA) has been chosen for the present investigation to analyze its properties under the effect of a polar aprotic solvent. Indication of stable phase has been examined by interaction-energy values both in pure form and in a polar aprotic solvent dimethylformamide (DMF, ε=38) for different modes of interaction. Complete neglect differential overlap (CNDO/2) method has been applied for net atomic charges and dipole moments at the atomic center. Modified version of Rayleigh–Schrödinger perturbation theory and multicentered-multipole expansion method have been used to regulate long-range intermolecular interactions, where short-range interactions have been studied by 6-exponential potential function. Details on phase behavior and phase stability of NOBA have been reported using statistical thermodynamic calculations of Helmholtz free energies and entropies in several modes of interaction. Keywords: NOBA, Interaction energy, Helmholtz free energy, Entropy, Stability.