Quantum chemical investigation of nitrotyrosine (3-nitro-L-tyrosine) and 8-nitroguanine.
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.
Erkoç
Sakir
S
Department of Physics, Middle East Technical University, 06531, Ankara, Turkey. erkoc@metu.edu.tr
Erkoç
Figen
F
Sepici-Dinçel
Aylin
A
D006147:Guanine / Q000031:analogs & derivatives* / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory; D014443:Tyrosine / Q000031:analogs & derivatives* / Q000737:chemistry; D014732:Vibration
C095838:8-nitroguanine; C002744:3-nitrotyrosine; D014443:Tyrosine; D006147:Guanine