Radicals Derived from Guanine: Structures and Energetics

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Title:Radicals Derived from Guanine: Structures and Energetics
Creators:
Luo, Qiong
Li, Qian Shu
Xie, Yaoming
Schaefer, Henry F.
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 70, 6, pp. 826-836
Uncontrolled Keywords:<i>Ab initio</i> calculations, Density functional computations, Electron affinity, Guanine radicals, DNA damage, Purines, DFT, Nucleobases

Abstract

The electron affinities (EA) of five radicals derived from guanine by removing a hydrogen atom are predicted by using four carefully calibrated (<i>Chem. Rev.</i> <strong>2002</strong>, <i>102</i>, 231) density functional methods. The most stable guanine radical arises from the removal of the H<sup>10b</sup> atom (Fig. 1) from the NH<sub>2</sub> group. The theoretical adiabatic electron affinities (EA<sub>ad</sub>) for the five possible guanine radicals are substantial, in the range of 2.18-2.99 eV, which is much higher than that for the closed-shell guanine molecule (-0.17 eV). The N<sup>9</sup> dehydrogenated radical has the highest EA<sub>ad</sub> (2.99 eV), and its related anion is the lowest energy species among those studied in the present research. The energy difference between the two N<sup>10</sup>-sited (amino group) radicals is 4.8 kcal/mol, indicating that these two structures are not conventional internal-rotation conformers. <p>

Title:Radicals Derived from Guanine: Structures and Energetics
Creators:
Luo, Qiong
Li, Qian Shu
Xie, Yaoming
Schaefer, Henry F.
Uncontrolled Keywords:<i>Ab initio</i> calculations, Density functional computations, Electron affinity, Guanine radicals, DNA damage, Purines, DFT, Nucleobases
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:70
Number:6
Page Range:pp. 826-836
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20050826UNSPECIFIED
ID Code:2393
Item Type:Article
Deposited On:06 Feb 2009 17:18
Last Modified:06 Feb 2009 16:18

Citation

Luo, Qiong; Li, Qian Shu; Xie, Yaoming; Schaefer, Henry F. (2005) Radicals Derived from Guanine: Structures and Energetics. Collection of Czechoslovak Chemical Communications, 70 (6). pp. 826-836. ISSN 0010-0765

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