Non-empirical SCF MO studies on the protonation of biopolymer constituents
- 24 Downloads
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.
Key wordsProtonated cytosine Protonated thymine Tautomeric forms
Unable to display preview. Download preview PDF.
- 1.Mezey, P. G., Ladik, J. J., Barry, M.: Theoret. Chim. Acta (Berl.)54, 251 (1980)Google Scholar
- 2.Mezey, P. G., Ladik, J. J., Theor. Chim. Acta (Berl.)52, 129 (1979)Google Scholar
- 3.Roothaan, C. C. J.: Rev. Mod. Phys.23, 69 (1951)Google Scholar
- 4.Hehre, W. J., Lathan, W. A., Ditchfield, R., Newton, M. D., Pople, J. A.: Q.C.P.E. Program No. 236. Indiana University, Bloomington, IndianaGoogle Scholar
- 5.Hehre, W. J., Stewart, R. F., Pople, J. A.: J. Chem. Phys.51, 2657 (1969)Google Scholar
- 6.Goddard, J. D., Mezey, P. G., Csizmadia, I. G.: Theor. Chim. Acta (Berl.)39, 1 (1975)Google Scholar
- 7.Sutton, L. E. (scient, edit.): Tables of interatomic distances and configuration in molecules and ions, Suppl. 1956–1959. Chem. Soc. (London) Spec. Publ. No. 18 (1965)Google Scholar