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A series of molecules possessing acceptor and donor systems with various substituents (i.e. thienyl and t-butyl) were examined using TD-DFT B3LYP/6-31G*. The HOMO, LUMO, and optical band gaps were generated and compared. In addition, the electrostatic potential maps and the frontier orbitals were examined. The results of these studies are presented here.


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  • Subject
    • Chemistry & Biochemistry

  • Institution
    • Dahlonega

  • Event location
    • Library Third Floor, Open Area

  • Event date
    • 2 April 2014

  • Date submitted

    18 July 2022

  • Additional information
    • Acknowledgements:

      Dr. Aimée Tomlinson