Electronic, structural and vibrational induced effects upon ionization of 2-quinolinone

Abstract

Using first principle methodologies, we characterize the lowest electronic states of 2-quinolinone(+) cation. The ground state of this ion is of X˜(2)A(″) nature. We deduce the adiabatic ionization energy of 2-quinolinone to be equal 8.249eV using the explicitly correlated coupled cluster level and where zero point vibrational energy, core-valence and scalar relativistic effects are taken into account. We examine also the ionization induced structural changes and vibrational shifts and analyze the electron density differences between the neutral and ionic species. These data show that the formation of 2-quinolinone(+)X˜(2)A(″) from 2-quinolinone affects strongly the HNCO group, whereas the carbon skeletal is perturbed when the upper electronic cationic states are populated. The comparison to 2-pyridone allows the elucidation of the effect of benzene ring fused with this heterocyclic ring. Since quinolones and pyridones are both model systems of DNA bases, these findings might help in understanding the charge redistribution in these biological entities upon ionization.

Keywords: 2-Quinolone cation; Ab initio computations; DNA analogs; Electronic states; Ionization energies.