Deprotonated cytosine anions: a theoretical prediction of photoelectron spectra.
Predictions on the photoelectron spectra of deprotonated cytosine anions (cytosinate, Cye(-)) have been made with ab initio electron propagator methods. Two imino-oxo forms are most stable, but four other isomers have energies within 10 kcal/mol. The first vertical electron detachment energies (VEDEs) for the three most stable Cye(-) isomers are approximately 3.4 eV. Imino-oxy VEDEs are about 0.3 eV smaller. For each anion, the lowest VEDE corresponds to a pi Dyson orbital. The order of higher final states is changed when relaxation and correlation effects are considered. Considerable mixing between lone-pair and bonding lobes occurs in the sigma Dyson orbitals.
Vázquez
Marco-Vinicio
MV
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apdo. Postal 70-360, México, D. F., 04510, México.
Martínez
Ana
A
Dolgounitcheva
O
O
Ortiz
J V
JV
D000838:Anions / Q000737:chemistry*; D003596:Cytosine / Q000737:chemistry*; D004583:Electrons; D007536:Isomerism; D008958:Models, Molecular; D008968:Molecular Conformation; D010777:Photochemistry; D011522:Protons; D013057:Spectrum Analysis
D000838:Anions; D011522:Protons; D003596:Cytosine