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- W2372969308 abstract "Eleven stable adenine-Zn2+ isomers in aqueous phase were investigated at B3LYP/6-311++G** level in combination with the PCM and Onsager models. Different from those in gas phase, the stabilization ordering of these adenine-Zn2+ isomers in the aqueous phase changed and the binding sites of Zn2+ showed obvious regularity. In the adenine-Zn2+ isomers with imine group, the complexes with the combination between Zn2+ and (N7 and N6 ) sites were more stable than those with the combination between the Zn2+ and (N1 and N6) sites. In those isomers with amido groups,the preferred ordering of double nitrogen sites for Zn2+ combination was (N3 and N9)(N7 and N6) (N1 and N6). Activation energy calculations indicated that the intramolecular proton transfer (i.e., (N6)Ha →Ha(N1) in a9 a9→a19l) was difficult for an isolated adenine (a9). Moreover, Zn2+ could hardly induce the decrease of activation energy of intramolecular proton transfer both in the gas and aqueous phases, whereas the Cu2+ could and the effect was obvious." @default.
- W2372969308 created "2016-06-24" @default.
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- W2372969308 date "2008-01-01" @default.
- W2372969308 modified "2023-09-25" @default.
- W2372969308 title "Theoretical Study on the Interactions between Zn~(2+) and Adenine Isomers in Aqueous Phase" @default.
- W2372969308 hasPublicationYear "2008" @default.
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