CHARGE DISTRIBUTION AND UV ABSORPTION SPECTRA OF LIQUID CRYSTALS WITH STRUCTURAL ELEMENT [CLOSU-B10H10]2-: A THEORETICAL APPROACH

Abstract: The present work reports the UV absorption spectral characteristics, and charge distribution analysis of two liquid crystal molecules viz., 1-Dinitrogen-10-(4-pentyl-1-quinuclidinyl)-closo-decaborate (NCDB), and 1-Dinitrogen-10-(4-pentyl-1-thiacyclohexyl)-closo-decaborate (SCDB). Mulliken and Loewdin population analysis have been performed to understand the charge distribution of the molecules. The electronic transitions, ultraviolet (UV) absorption wavelengths, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies have been reported. Further, charge distribution, and UV stability of the molecules has been discussed in the light of partial atomic charges, absorption wavelength and electronic transition oscillator strength (f) respectively.

Keywords: Charge distribution, HOMO, LUMO, Oscillator strength.