화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.117, No.7, 2089-2095, 1995
Theoretical-Study of the Electronic-Spectrum of Cytosine
Ab initio quantum chemical methods based on multiconfigurational second order perturbation theory have been employed to compute the electronic excitation spectrum of cytosine in the gas phase. The computed vertical pi --> pi* transition energies for the four lowest singlet excited valence states are 4.4, 5.4, 6.2, and 6.7 eV, in agreement with experiment (measured energies are 4.6-4.7, 5.2-5.8, 6.1-6.4, and 6.7-7.1 eV, respectively). It is also suggested that the lowest n --> pi* transition should be seen at energies close to 5.0 eV. The computed polarization directions for the three lowest pi --> pi* transitions are approximately 60 degrees, -5 degrees, and -40 degrees and assign a large value for the first angle. This is in contradiction to experiment, which gives a small angle. The crystal field effects on the angles can, however, be expected to be large.