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Non-empirical SCF MO studies on the protonation of biopolymer constituents |
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| Authors: | Ernst C Hass Paul G Mezey János J Ladik |
| Institution: | (1) Department of Chemistry and Chemical Engineering, University of Saskatchewan, S7N 0W0 Saskatoon, Canada;(2) Chair of Theoretical Chemistry, Friedrich-Alexander-University Erlangen-Nürnberg, Germany;(3) Laboratory of the National Foundation for Cancer Research, at the Chair of Theoretical Chemistry, University of Erlangen, 8500 Nürnberg, Germany |
| Abstract: | Proton affinities of several of the tautomeric forms of cytosine and thymine have been calculated using theab initio Hartree-Fock-Roothaan SCF method. Several of the most stable protonated forms may be obtained by direct protonation from one of the two most stable neutral forms. The calculated total energies do not exclude the possibility of the coexistence of several protonated forms in acidic solutions. |
| Keywords: | Protonated cytosine Protonated thymine Tautomeric forms |
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