Title

The Impact of Aryl ring location in Benzobisaxozole Possessing Cruciforms

Faculty Mentor(s)

Aimee Tomlinson

Proposal Type

Poster

Location

Open 3rd Floor

Start Date

4-4-2013 4:30 PM

End Date

4-4-2013 6:00 PM

Description/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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Apr 4th, 4:30 PM Apr 4th, 6:00 PM

The Impact of Aryl ring location in Benzobisaxozole Possessing Cruciforms

Open 3rd Floor

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.