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Quantum and Thermodynamic Estimation of Mesostate Behaviour of Alkyl Benzoic Acids in Dielectric Medium: Comparative Study

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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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Authors and Affiliations

  1. Department of Chemistry, Andhra Loyola College, Vijayawada, Andhra Pradesh, 520 008, India

    T. Jaison Jose

  2. Department of Chemistry, St. Joseph’s College, Tiruchirappalli, Tamil Nadu, 620002, India

    A. Simi

  3. Department of Chemistry, P. B. Siddhartha College of Arts and Sciences, Vijayawada, Andhra Pradesh, 520 010, India

    M. David Raju

  4. Department of Physics, Veer Surendra Sai University of Technology, Burla, Sambalpur, Odisha, 768018, India

    P. Lakshmi Praveen

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  1. T. Jaison Jose
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  2. A. Simi
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  4. P. Lakshmi Praveen
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Correspondence to P. Lakshmi Praveen.

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Jose, T.J., Simi, A., Raju, M.D. et al. Quantum and Thermodynamic Estimation of Mesostate Behaviour of Alkyl Benzoic Acids in Dielectric Medium: Comparative Study. Arab J Sci Eng 44, 6601–6608 (2019). https://doi.org/10.1007/s13369-019-03791-0

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  • DOI: https://doi.org/10.1007/s13369-019-03791-0

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