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Author(s):   Salter, L.M.; Chaban, G.M.
Title:   Theoretical Study of Gas Phase Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine
Journal:   J. Phys. Chem. A
Volume:   106
Page(s):   4251 - 4256
Year:   2002
Reference type:   Journal article
Squib:   2002SAL/CHA4251-4256

Reaction:   Adenine → 3H-adenine
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No gas phase rate data are reported. The authors used multi-configurational MCSCF wave functions with the Dunning-Hay double zeta + polarization (DZP) basis sets to compute stationary points on the ground and the lowest excited-state potential energy surfaces corresponding to different tautomers of adenine. Calculated relative stabilities of the tautomers are reported. The reaction paths for tautomerization (hydrogen transfer) reactions were also studied and found to have activation energies in the range of 65 to 90 kcal/mol in the gas phase.

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