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Non-empirical SCF MO studies on the protonation of biopolymer constituents (1981)

Hass, Ernst C. ; Mezey, Paul G. ; Ladik, János J.

Springer

Theoretical chemistry accounts 60 (1981), S. 283-297

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ISSN: 1432-2234

Keywords: Protonated cytosine ; Protonated thymine ; Tautomeric forms

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00553749

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