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Electron attachment induced proton transfer in a DNA nucleoside pair: -deoxyguanosine--deoxycytidine
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10.1063/1.2780148
/content/aip/journal/jcp/127/15/10.1063/1.2780148
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2780148

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Plots of the singly occupied molecular orbitals (SOMOs) for the nucleoside pair as well as the corresponding nucleic acid base pair anion .

Image of FIG. 2.
FIG. 2.

(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.

Image of FIG. 3.
FIG. 3.

Energy profile for electron attachment induced proton transfer in dG:dC.

Image of FIG. 4.
FIG. 4.

(Color online) Plots of the SOMO for the nucleoside pair.

Image of FIG. 5.
FIG. 5.

Scheme 1. The standard numbering of atoms in dG:dC and its anion.

Tables

Generic image for table
Table I.

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.

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Table II.

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.).

Generic image for table
Table III.

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.

Generic image for table
Table IV.

Dissociation energies of the neutral and anionic pairs (in kcal/mol). stands for zero-point vibrationally corrected dissociation energies.

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/content/aip/journal/jcp/127/15/10.1063/1.2780148
2007-10-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electron attachment induced proton transfer in a DNA nucleoside pair: 2′-deoxyguanosine-2′-deoxycytidine
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/15/10.1063/1.2780148
10.1063/1.2780148
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