Abstract
A computational analysis of ordering in the higher homologous series of p-n-alkylbenzoic acids (nBAC) having 8(8BAC) carbon atoms in the alkyl chain was performed based on quantum mechanics and intermolecular forces. The atomic charge and dipole moment at each atomic centre were evaluated using the all-valence electron CNDO/2 method. The modified Rayleigh-Schrodinger perturbation theory and the multi-center-multipole expansion method were employed to evaluate long-range intermolecular interactions, while a 6-exp potential function was assumed for short-range interactions. The total interaction energy values obtained in these computations were used as input for calculating the probability of each configuration in a noninteracting and nonmesogenic solvent (i.e., benzene) at room temperature (300 K) using the Maxwell-Boltzmann formula. The molecular parameters of 8BAC, including the total energy, binding energy, and total dipole moment, were compared with those of 7BAC and 9BAC. The present article offers a theoretical support for the experimental findings.
Published Version
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