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.
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.