Skip to main content
Log in

Non-empirical SCF MO studies on the protonation of biopolymer constituents

II. Protonation of adenine, guanine and their tantomeric forms

  • Short Communications
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

References

  1. Ulbricht, T. L. V.: Purines, pyrimidines and nucleotides and the chemistry of nucleic acids. New York: Pergamon Press 1964

    Google Scholar 

  2. Goddard, J. D., Mezey, P. G., Csizmadia, I. G.: Theoret. Chim. Acta (Berl.)39, 1 (1975)

    Google Scholar 

  3. Mezey, P. G., Ladik, J. J.: Theoret. Chim. Acta (Berl.), in press

  4. Boerresen, H. C.: Acta Chim. Scand.21, 2463 (1967)

    Google Scholar 

  5. Mezey, P. G., Ladik, J. J., Suhai, S.: Theoret. Chim. Acta (Berl.)51, 323 (1979)

    Google Scholar 

  6. Roothaan, C. C. J.: Rev. Mod. Phys.23, 69 (1951)

    Google Scholar 

  7. Hehre, W., Stewart, R. F., Pople, J. A.: J. Chem. Phys.51, 2657 (1969)

    Google Scholar 

  8. Ladik, J. J.: Proceedings of the Ciba Symposium on “ Electronic Theory of Cancer ”, London, 1978 (in press)

Download references

Author information

Authors and Affiliations

Authors

Rights and permissions

Reprints and permissions

About this article

Cite this article

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

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00578344

Key words

Navigation