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.
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Mezey, P. G., Ladik, J. J., Barry, M.: Theoret. Chim. Acta (Berl.)54, 251 (1980)
Mezey, P. G., Ladik, J. J., Theor. Chim. Acta (Berl.)52, 129 (1979)
Roothaan, C. C. J.: Rev. Mod. Phys.23, 69 (1951)
Hehre, W. J., Lathan, W. A., Ditchfield, R., Newton, M. D., Pople, J. A.: Q.C.P.E. Program No. 236. Indiana University, Bloomington, Indiana
Hehre, W. J., Stewart, R. F., Pople, J. A.: J. Chem. Phys.51, 2657 (1969)
Goddard, J. D., Mezey, P. G., Csizmadia, I. G.: Theor. Chim. Acta (Berl.)39, 1 (1975)
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)
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Hass, E.C., Mezey, P.G. & Ladik, J.J. Non-empirical SCF MO studies on the protonation of biopolymer constituents. Theoret. Chim. Acta 60, 283–297 (1981). https://doi.org/10.1007/BF02394728
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DOI: https://doi.org/10.1007/BF02394728