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	1. Electron Attachment to the DNA Bases Adenine and Guanine and Dehydrogenation of Their Anionic Derivatives: A Density Functional Study
	Xie Hujun ,Cao Zexing
	Chemistry 19 October 2006
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	Abstract: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.
	TO cite this article: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


	2. Annular-addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compounds free radical: a DFT Study
	Zhang Baohui,Li Ming,Li Ying,Wang Silei,Fu Dan
	Chemistry 28 June 2006
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	Abstract:In the present work, the density functional theory (DFT) is employed to study the mechanism of the annular-addition of methylenecyclopropanes (MCPs) with 1,3-dicanbonyl compounds free radical. All the predicted intermediates and the transition states are optimized completely at the B3LYP/6-311G(d,p) level. As shown, this annular-addition process is endothermic. The chiral-determining step is the formation of the chiral free radical complexes. The dominant products predicted in theoretically are the derivates of pyran.
	TO cite this article:Zhang Baohui,Li Ming,Li Ying, et al. Annular-addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compounds free radical: a DFT Study[OL].[28 June 2006] http://en.paper.edu.cn/en_releasepaper/content/7371


	3. Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH2+ (M=Cu, Ag, Au, Pt) toward NH3
	Xia Fei,Jian Chen,Zexing Cao
	Chemistry 22 December 2005
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	Abstract:The reactivity of bimetallic species PtMCH2+(M=Pt, Cu, Ag, Au) toward NH3 has been explored by the relativistic density functional approach. Calculated results reveal that the hydrogenation reactivity of PtMCH2+(M=Cu, Ag, Au, Pt) strongly depends on their lower-energy reactive precursors. The coexistence of the closed- and unclosed-triangular structures as precursors to distinct dehydrogenation channels for PtMCH2+(M=Cu, Ag, Au) make them exhibit similar reactivity. Predicted free energies of the reaction DG° reasonably agree with the experimental ratio of the product.
	TO cite this article:Xia Fei,Jian Chen,Zexing Cao. Relativistic Density Functional Study on the Dehydrogenation Reactivity of PtMCH2+ (M=Cu, Ag, Au, Pt) toward NH3[OL].[22 December 2005] http://en.paper.edu.cn/en_releasepaper/content/4559

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