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Electron Attachment to the DNA Bases Adenine and Guanine and Dehydrogenation of Their Anionic Derivatives: A Density Functional Study
Xie Hujun ,Cao Zexing *
Department of Chemistry, Xiamen University
*Correspondence author
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Funding: none
Opened online:19 October 2006
Accepted by: none
Citation: Xie Hujun ,Cao Zexing.Electron Attachment to the DNA Bases Adenine and Guanine and Dehydrogenation of Their Anionic Derivatives: A Density Functional Study[OL]. [19 October 2006] http://en.paper.edu.cn/en_releasepaper/content/8824
 
 
Density functional calculations have been used to explore electron attachment to the purines adenine and guanine and their hydrogen atom loss. Calculations show that the dehydrogenation at the N9 site in the adenine and guanine transient anions is the lowest-cost channel of hydrogen loss, and the N9-H bond scission has Gibbs free energies of dissociation 兇G刟 of 8.8 kcal mol-1 for the anionic adenine and 13.9 kcal mol-1 for the anionic guanine. The relatively high feasibility of low-energy electron-induced N9-H bond cleavage in the purine nucleobases arises from high electron affinities of their H-deleted counterparts. Unlike adenine, other N-H bond dissociations are competitive with the N9-H bond fission in the anionic guanine. The replacement of hydrogen in the ring of purine has a significant effect on the N9-H bond fragmentation.
Keywords: DNA bases; Electron attachment; Dehydrogenation; DFT calculations.
 
 
 

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