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DFT study of the gas phase proton transfer in guanine assisted by water, methanol, and hydrogen peroxide
Authors:Vassil B. Delchev  Hans Mikosch
Affiliation:(1) Department of Physical Chemistry, University of Plovdiv, Plovdiv, Bulgaria;(2) Institute of Chemical Technologies and Analytics, Technical University Vienna, Getreidemarkt 9, 1060 Wien, Austria
Abstract:
A computational study of hydrogen-bonded complexes between the oxo-/hydroxo-amino N7/9H tautomers of guanine and water, methanol, and hydrogen peroxide has been performed at the B3LYP/6-31+G(d) level of theory. The mechanisms of the water-, methanol-, and hydrogen peroxide-assisted proton transfers in guanine were studied and compared with the intramolecular proton transfer in guanine in the gas phase. It was found that the assisted proton transfers pass through about three times lower energy barriers than those found for isolated guanine tautomers. MediaObjects/894_2005_22_Figa_HTML.gif Figure DFT study of the gas phase proton transfer in guanine assisted by water, methanol and hydrogen peroxide
Keywords:Density functional methods  Guanine  H-bonding  Proton transfer
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