Student Work

DFT/TDDFT study of fulvene and related molecules

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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.
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Identifier
  • 06D487M
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Year
  • 2006
Date created
  • 2006-01-01
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