Mass-analyzed threshold ionization spectroscopy of pyrimidine: determining the geometry in the first excited and the ionic ground states

Riese, M.; Grotemeyer, J.
October 2006
Analytical & Bioanalytical Chemistry;Oct2006, Vol. 386 Issue 1, p59
Academic Journal
Vibrational spectra of the pyrimidine cation in the electronic ground state were measured via several intermediate states of the first excited state (00,16a1, 16a2, 16a4, 16b1, 10b1, 6b2, 6a1, 11, 41, 42 and 121) by mass-analyzed threshold ionization spectroscopy. For the first time, several vibrational modes could be assigned in the first excited and the ionic ground states. Anharmonic coupling is shown to occur in the first excited state due to Fermi resonance between the 11 and the 16a4 vibrations. From the results of the measurements and calculations presented here, pyrimidine is predicted to be planar in the first excited and the ionic ground states, and it belongs to the C2V point group.


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