Non-Empirical SCF MO Studies on the Protonation of Biopolymer Constituents
作者： Paul G. Mezey , J�nos J. Ladik , Michael Barry
DOI: 10.1007/BF00578344
关键词: Proton 、 Tautomer 、 Cytosine 、 Affinities 、 Thymine 、 Biopolymer 、 Chemistry 、 Protonation 、 Photochemistry
摘要: Proton affinities of several the tautomeric forms cytosine and thymine have been calculated using theab initio Hartree-Fock-Roothaan SCF method. Several most stable protonated may be obtained by direct protonation from one two neutral forms. The total energies do not exclude possibility coexistence in acidic solutions.
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