Abstract
Quantum and thermodynamic estimation of mesostate behaviour of p-n-alkyl benzoic acid with pentyl (PBA), hexyl (HBA) groups has been studied in dielectric medium (benzene). The complete neglect differential overlap (CNDO/2) method has been implemented for the charges, dipole moment and its components analysis. The long-range intermolecular interactions have been examined using the modified Rayleigh–Schrodinger perturbation method coupled with multicentred multipole expansion method. For understanding the short-range interactions, a ‘6-exp’ potential function has been used. The interaction energy values have been used to estimate the probability of each configuration in a dielectric medium (benzene) using the Maxwell–Boltzmann formula at room temperature (300 K) and at nematic–isotropic transition temperatures. Thermodynamic view has been presented based on Helmholtz free energy and entropy. A correlation has been made between quantum statistical and thermodynamic data to estimate the mesostate behaviour of the title molecules.
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