title: Deprotonated cytosine anions: a theoretical prediction of photoelectron spectra.
abstract: 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.
authors.affiliation: Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apdo. Postal 70-360, México, D. F., 04510, México.
authors.forename: Marco-Vinicio
authors.initials: MV
authors.lastname: Vázquez
authors.forename: Ana
authors.initials: A
authors.lastname: Martínez
authors.forename: O
authors.initials: O
authors.lastname: Dolgounitcheva
authors.forename: J V
authors.initials: JV
authors.lastname: Ortiz
mesh_terms: 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
chemical_list: D000838:Anions; D011522:Protons; D003596:Cytosine