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Abstract

A series of molecules possessing benzobisaxozole cores and various aryl ring substituents (i.e. phenyl and thiophenyl) 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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  • Event location

    • Open 3rd Floor

  • Event date

    • 4 April 2013

  • Date submitted

    18 July 2022

  • Additional information

    • Acknowledgements:

      Aimee Tomlinson