Geometry optimization and molecular orbital calculations were carried out for fulvene, diphenylfulvene (DPFU), 9-diphenylmethylenefluorene (DPMF), and 9-[p,p'-bis(dimethylamino) diphenylmethylene]fluorene (DAMF) using the WebMo and Gaussian programs, and Hartree-Fock and B3YLP theories. The time-dependent density functional theory was used to determine oscillator strength and excitation energies.

• This report represents the work of one or more WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review.

Creator

• Lore, Rocco J.

Publisher

• Worcester Polytechnic Institute

Identifier

• 06D487M

Advisor

• Connors, Robert E.

Year

• 2006

Date created

• 2006-01-01

Resource type

• Major Qualifying Project

Major

• Chemistry

Rights statement

• In Copyright