Adenine tautomers : relative stabilities, ionization energies, and mismatch with cytosine
作者： C. Fonseca Guerra , F. M. Bickelhaupt , S. Saha , F. Wang
DOI: 10.1021/JP057275R
关键词:
摘要: In this study, we have investigated 12 tautomers of the DNA base adenine at BP86/TZ2P and BP86/ QZ4P levels density functional theory. The vertical adiabatic ionization energies all were determined as difference in energy between radical cation corresponding neutral system. Furthermore, an evaluation is made for eigenvalue spectra calculated with SAOP functional, which shown to lead substantial improvements orbital compared BP86. We also explored correlations Kohn-Sham orbitals different BP86/QZ4P SAOP/QZ4P levels. Finally, discuss implications existence tautomeric forms replication.
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