Connors, Robert E.
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.
Worcester Polytechnic Institute
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Chemistry and Biochemistry