Ionization energies of the nucleotides.
The vertical ionization energies of the four nucleotides have been computed. Geometries have been chosen to mimic orientations as they appear in B-DNA. The negative charge on the phosphate was neutralized by protonation, and also by the inclusion of counterions. Calculations have been performed with electron propagator methods (P3), Møller-Plesset second-order perturbation theory, and density functional theory to determine the nature of the orbitals associated with the highest lying ionization energies. Calculations at the MP2/6-311G(d,p)//P3/6-311G(d,p) level of theory yield vertical ionization energies for 5'-dTMP 9.05 eV, for 5'-dCMP 8.40 eV, for 5'-dAMP 8.16 eV and for 5'-dGMP 7.96 eV. In all cases the highest occupied molecular orbital resides on the base moieties.
Department of Physics, Box 70652, East Tennessee State University, Johnson City, Tennessee 37614, USA. closed@etsu.edu
David M
DM
Close
Kjell Tage
KT
Øhman
D003198:Computer Simulation; D006860:Hydrogen Bonding; D007477:Ions; D008956:Models, Chemical; D015394:Molecular Structure; D009711:Nucleotides / Q000737:chemistry*; D011789:Quantum Theory
D007477:Ions; D009711:Nucleotides