(Color online) Plots of the singly occupied molecular orbitals (SOMOs) for the nucleoside pair as well as the corresponding nucleic acid base pair anion .
(Color online) Geometries of the optimized neutral and anionic nucleoside dG:dC pairs, nucleobase pairs, and the proton transfer related transition states ( and ). Bond distances in Å. Color representations: red for O, blue for N, grey for C, and white for H.
Energy profile for electron attachment induced proton transfer in dG:dC.
(Color online) Plots of the SOMO for the nucleoside pair.
Scheme 1. The standard numbering of atoms in dG:dC and its anion.
Electron affinities of the nucleic acid bases, the nucleosides, the base pair, and the nucleoside pair (in eV). Values without zero point correction are given in parentheses.
Natural population analysis (NPA) charges residing on the 2-deoxyribose and on the base within the neutral dG:dC pair, the neutral G:C pair, the anionic dG:dC pair, and the anionic G:C pair. (in a.u.).
The relative energies of the anionic dG:dC pairs and the anionic G:C pairs (in kcal/mol). stands for zero-point vibrationally corrected dissociation energies.
Dissociation energies of the neutral and anionic pairs (in kcal/mol). stands for zero-point vibrationally corrected dissociation energies.
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