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dc.contributor.authorXie, Hujun
dc.contributor.authorXia, Fei
dc.contributor.authorCao, Zexing
dc.contributor.author曹泽星
dc.date.accessioned2011-06-12T02:55:43Z
dc.date.available2011-06-12T02:55:43Z
dc.date.issued2007-05
dc.identifier.citationJ. Phys. Chem. A, 2007, 111 (20): 4384–4390zh_CN
dc.identifier.issn1089-5639
dc.identifier.urihttp://dx.doi.org/doi:10.1021/jp0686137
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/9470
dc.description.abstractThe dehydrogenated radicals and anions of Watson-Crick adenine-thymine (A-T) base pair have been investigated by the B3LYP/DZP++ approach. Calculations show that the dehydrogenated radicals and anions have relatively high stabilities compared with the single base adenine and thymine. The electron attachment to the A-T base pair and its derivatives significantly modifies the hydrogen bond interactions and results in remarkable structural changes. As for the dehydrogenated A-T radicals, they have relatively high electron affinities and different dehydrogenation properties with respect to their constituent elements. The relatively low-cost hydrogen eliminations correspond to the (N9)-H (adenine) and (N1)-H (thymine) bonds cleavage. Both dehydrogenation processes have Gibbs free energies of reaction Delta G degrees of 13.4 and 17.2 kcal mol(-1), respectively. The solvent water exhibits significant effect on electron attachment and dehydrogenation properties of the A-T base pair and its derivatives. In the dehydrogenating process, the anionic A-T fragment gradually changes its electronic configuration from pi* to sigma* state, like the single bases adenine and thymine.zh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.titleDensity functional study toward understanding dehydrogenation of the adenine-thymine base pair and its anionzh_CN
dc.typeArticlezh_CN


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