title: Quantum chemical investigation of nitrotyrosine (3-nitro-L-tyrosine) and 8-nitroguanine.
abstract: The structural, vibrational and electronic properties of nitrotyrosine and 8-nitroguanine have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (PM3), and density functional theory calculations. The geometry of the nitrotyrosine and 8-nitroguanine molecules have been optimized, the vibrational dynamics and the electronic properties calculated in their ground states in the gas phase.
authors.affiliation: Department of Physics, Middle East Technical University, 06531, Ankara, Turkey. erkoc@metu.edu.tr
authors.forename: Sakir
authors.initials: S
authors.lastname: Erkoç
authors.forename: Figen
authors.initials: F
authors.lastname: Erkoç
authors.forename: Aylin
authors.initials: A
authors.lastname: Sepici-Dinçel
mesh_terms: D006147:Guanine / Q000031:analogs & derivatives* / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory; D014443:Tyrosine / Q000031:analogs & derivatives* / Q000737:chemistry; D014732:Vibration
chemical_list: C095838:8-nitroguanine; C002744:3-nitrotyrosine; D014443:Tyrosine; D006147:Guanine