Molecular Ordering and Nematic Character of Nonyloxy Benzoic Acid: Solvent and Thermodynamic Potentials Effect
DOI:
https://doi.org/10.47011/15.3.8Keywords:
NOBA, Interaction energy, Helmholtz free energy, Entropy, Stability.Abstract
Cited by : Jordan J. Phys., 15 (3) (2022) 301-307
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.
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