Abstract
Proton affinities of a large number of tautomeric adenine and guanine structures have been calculated using theab initio Hartree-Fock-Roothaan SCF method. For guanine, and to a lesser extent for adenine, it is likely that several protonated forms may co-exist in acidic solutions. Protonation at the “free” adenine and guanine positions in DNA may introduce effective acceptor levels between the energy bands of the polymer that may cause fundamental changes in the conduction properties of DNA.
References
Ulbricht, T. L. V.: Purines, pyrimidines and nucleotides and the chemistry of nucleic acids. New York: Pergamon Press 1964
Goddard, J. D., Mezey, P. G., Csizmadia, I. G.: Theoret. Chim. Acta (Berl.)39, 1 (1975)
Mezey, P. G., Ladik, J. J.: Theoret. Chim. Acta (Berl.), in press
Boerresen, H. C.: Acta Chim. Scand.21, 2463 (1967)
Mezey, P. G., Ladik, J. J., Suhai, S.: Theoret. Chim. Acta (Berl.)51, 323 (1979)
Roothaan, C. C. J.: Rev. Mod. Phys.23, 69 (1951)
Hehre, W., Stewart, R. F., Pople, J. A.: J. Chem. Phys.51, 2657 (1969)
Ladik, J. J.: Proceedings of the Ciba Symposium on “ Electronic Theory of Cancer ”, London, 1978 (in press)
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Mezey, P.G., Ladik, J.J. & Barry, M. Non-empirical SCF MO studies on the protonation of biopolymer constituents. Theoret. Chim. Acta 54, 251–258 (1979). https://doi.org/10.1007/BF00578344
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DOI: https://doi.org/10.1007/BF00578344