The neutral open shell species, C13H9, formed from fluorene, C13H10, by low energy electron bombardment and by ultraviolet photolysis in an argon matrix at 12K, has been studied via preresonance Raman, infrared and ultraviolet/ visible spectroscopy. Density functional theory calculations (B3LYP/ 6-31G (d,p)) of the CH bond energies of neutral fluorene showed that the most probable position for the hydrogen loss occurs from the sp3 carbon in the five-membered ring. Calculations of the C13H9 harmonic vibrational frequencies are shown to match the experimental Raman (and infrared) bands well. A new electronic transition is identified at 283.1nm (4.38 eV). Its position agrees with earlier time-dependent density functional theory calculations. Oscillator strengths for this transition and three others are estimated. The electronic transitions in the dehydrogenated species, C13H9, are strongly red-shifted compared to fluorene.
Revised: August 22, 2002 |
Published: August 1, 2002
Citation
Szczepanski J., J. Banisaukas, M. Vala, and S. Hirata. 2002.Preresonance Raman Spectrum of the C13H9 Fluorene-like Radical.Journal of Physical Chemistry A 106, no. 30:6935-6940.PNNL-SA-36165.