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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/095/05-06/0509-0515

    • Keywords

       

      Mesomorphism; intermolecular energy; stacking interaction; multicentered-multipole

    • Abstract

       

      Intermolecular interaction energies between a pair of 4′-nitrophenyl, 4-hexyloxybenzoate (nphb) molecules, have been calculated,cndo/2 method has been employed to compute the net atomic charge and atomic dipole components at each atomic centre. A second order perturbation theory with multicentered-multipole approximation has been used to evaluate the energies corresponding to the stacked and in-plane lateral interactions between a pair of the molecules. An attempt has been made to discuss the results in the light of experimental evidences.

    • Author Affiliations

       

      N K Sanyal1 S N Tiwari1 M Roychoudhury1 S R Shukla1

      1. Department of Physics, University of Gorakhpur, Gorakhpur - 273 009, India
    • Dates

       
  • Journal of Chemical Sciences | News

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