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- W2012034198 abstract "We present calculations for the structures and the tautomerization reaction of purine and purine – (H2O)n (n=1–3) clusters. We find two pathways (via the carbene and the sp3-type intermediate) for the 9 ↔ 7 tautomerization of bare purine. The barrier heights for the 9 → 3 and 9 → 7 tautomerization of bare purine are calculated to be large (60–70 kcal/mol). Hydrogen bonding with the water molecule(s), however, dramatically lowers the 9 → 3 barrier by the concerted multiple proton transfer mechanism, favoring the formation of the conformer 3(H)- relative to the 7(H)-purine in the microsolvated environment, in contrast to the gas phase or the aqueous solution." @default.
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- W2012034198 date "2004-06-01" @default.
- W2012034198 modified "2023-09-23" @default.
- W2012034198 title "Solvent-mediated tautomerization of purine: single to quadruple proton transfer" @default.
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- W2012034198 doi "https://doi.org/10.1016/j.cplett.2004.03.152" @default.
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