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    • Keywords

       

      Liquid crystal; density functional theory; Mulliken population analysis; natural population analysis; highest occupied molecular orbital–lowest unoccupied molecular orbital; UV–vis.

    • Abstract

       

      In the present work, electro-optical and electronic properties of 4-n-pentyl-4'-cyanobiphenyl (5CB)and 4'-cyano-4-n-pentyl-p-terphenyl (5CT) liquid crystal molecules have been investigated. The 5CB compound transforms from crystal to nematic phase at 24°C and nematic to isotropic phase at 35.3°C while 5CT compound transforms from crystal to nematic phase at 130°C and nematic to isotropic phase at 239°C. Molecular geometry of 5CB and 5CT have been optimised by DFT method with 6-31G(d,p) basis set. Binding energies acting between dimers have been calculated. Mulliken and natural population analyses have been done. The HOMO–LUMO surfaces, molecular and thermodynamic properties have been examined. The excitation energy and oscillator strength have been calculated by TD-DFT/B3LYP/6-31G(d,p) method. All the investigated parameters of 5CT have been compared with that of 5CB molecule. Results have been used to elucidate the electro-optical and electronic properties of 5CB and 5CT molecules.

    • Author Affiliations

       

      DIPENDRA SHARMA1 GARGI TIWARI2 SUGRIVA NATH TIWARI1

      1. Department of Physics, DDU Gorakhpur University, Gorakhpur 273009, India
      2. Department of Physics, Patna University, Patna 800 005, India
    • Dates

       
  • Pramana – Journal of Physics | News

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