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Effect of Electronic Excitation on Hydrogen Atom Transfer (Tautomerization) Reactions for the DNA Base AdenineGeometrical structures and energetic properties for four different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest single excited state potential energy surface are studied. The energetic order of the tautomers on the ground state potential surface is 9H less than 7H less than 3H less than 1H, while on the excited state surface this order is found to be different: 3H less than 1H less than 9H less than 7H. Minimum energy reaction paths are obtained for hydrogen atom transfer (9 yields 3 tautomerization) reactions in the ground and the lowest excited electronic state. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic state, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. The barrier for this reaction in the excited state may become very low in the presence of water or other polar solvent molecules, and therefore such tautomerization reaction may play an important role in the solution phase photochemistry of adenine.
Document ID
20030001015
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Chaban, Galina M.
(NASA Ames Research Center Moffett Field, CA United States)
Salter, Latasha M.
(NASA Ames Research Center Moffett Field, CA United States)
Kwak, Dochan
Date Acquired
August 21, 2013
Publication Date
August 15, 2002
Subject Category
Atomic And Molecular Physics
Meeting Information
Meeting: 224th ASC Meeting
Location: Boston, MA
Country: United States
Start Date: August 18, 2002
End Date: August 22, 2002
Sponsors: American Society for Composites
Funding Number(s)
PROJECT: RTOP 274-50-00-06
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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