Electron attachment energies of the DNA bases

Journal of Physical Chemistry A

Volumn 102, Issue 31, 1998, Pages 6205-6207

  Aflatooni, K ^a   Gallup, G A ^a   Burrow, P D ^a  

^a UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000896264     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980865n     Document Type: Article

References (29)

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18. The discontinuity in each curve, except that of adenine, arises from using two different values of the electron rejection potential to avoid instrumental effects discussed in ref 9. The vertical sizes of the features are not significant and were scaled for convenience of display.
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22. The geometries of the DNA bases were determined theoretically at the Hartree-Fock 3-21G basis level. Koopmans' theorem and the virtual orbital energies determined at the 6-31G* basis level were used to obtain the ab initio VAEs. All the calculations were done using the GAMESS program (Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347). See also: http:www.msg.ameslab.gov/GAMESS.html.
23. vo - 2.5553]/1.3749. The scaling parameters were obtained using calculated orbital energies and measured ETS results from our group for benzene (VAE = 1.12 eV), naphthalene (0.19), pyridine (0.59), and pyrimidine (0.38). The energy for pyrimidine is chosen at the largest vibrational feature in the ET spectrum rather than that of the lowest, since this corresponds more correctly to the VAE.
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26. We note, however, that comparison of experiment and theory suggests that we are observing the enol tautomer of guanine. The ground-state anion of the keto form, if it is indeed 0.28 eV less stable than that of the enol form as suggested by theory, may not exhibit quite such good overlap with the remaining bases.
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