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- W1968984923 abstract "The tautomerization reaction mechanisms between three stable 6-thioguanine tautomers were investigated theoretically using B3LYP/6-311+G(d,p) method. The results show that the pathway P(1) is to isomerize from TG(9,10,10,11) to TG(1,9,10,10) and the needed activation Gibbs free energy barrier is 112.7 kJ/mol with the rate constant of 1.12×10 -7 s -1 . Another two pathways P(2) and P(3) are to isomerize from TG(1,9,10,10) to TG(1,7,10,10) and the activation Gibbs free energy barriers of the rate-determining steps are 227.4 and 281.6 kJ/mol, respectively, with the related rate constants of 8.96×10 -28 s -1 and 2.86×10 -37 s -1 , these results implying the intramolecular proton transfer reactions are infeasible in the gas phase." @default.
- W1968984923 created "2016-06-24" @default.
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- W1968984923 date "2013-05-01" @default.
- W1968984923 modified "2023-09-27" @default.
- W1968984923 title "Theoretical Investigation on Tautomerization Mechanism of 6-Thioguanine" @default.
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- W1968984923 doi "https://doi.org/10.4028/www.scientific.net/amr.690-693.1418" @default.
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