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- Title
Hydrogen-bonded proton transfer in the hydrated adenine-thymine anion.
- Authors
Wu, Yingxi; Wang, Hongyan; Lin, Yuexia; Gao, Simin; Zhang, Feng
- Abstract
The proton transfer processes of microhydrated adenine-thymine anions are studied using density functional theory with the B3LYP method and DZP++ basis set. The microhydration effects on the geometrical structures, adsorption site, and the proton transfer reaction of the adenine-thymine anion are investigated. The site N10 atom of the adenine moiety has a larger proton affinity than the site O24 atom of thymine, which facilitates the proton H26 transfers from the N25 site of thymine to the N10 site of adenine. Therefore, the first single-proton transfer pathway (SPT1) is found for the all of the monohydrated adenine-thymine anions (AN4T)−·H2O, (AN13T)−·H2O, (ATO24)−·H2O, and (ATO28)−·H2O and tetrahydrated adenine-thymine anions (AT)−·4H2O. The proton H9 at the N7 site of adenine is also found to transfer to the O24 site of thymine for (AN4T)−·H2O and (AN13T)−·H2O in the gas phase. The double-proton transferred pathway is found when one water molecule interacts with the O28 atom of thymine. The reactant structures before the proton transfer are more stable than the product structures, and the structural changes mainly occur in thymine. The reaction energies of the microhydrated adenine-thymine anion in the gas phase and in the aqueous environment predict that the proton transfer process of the microhydrated adenine-thymine anion are more favorable in the gas phase than in aqueous solution.
- Subjects
ADENINE; THYMINE; ANIONS; PROTONS; DENSITY functional theory; MOLECULES; CHEMICAL research
- Publication
Canadian Journal of Chemistry, 2013, Vol 91, Issue 10, p992
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2013-0162