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A non-empirical molecular orbital study on the relative stabilities of adenine and guanine tautomers (1979)

Mezey, Paul G. ; Ladik, Janos J.

Springer

Theoretical chemistry accounts 52 (1979), S. 129-145

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ISSN: 1432-2234

Keywords: Adenine tautomers, relative stabilities of ∼ ; Guanine tautomers, relative stabilities of ∼

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The relative stabilities of a series of adenine and guanine tautomers have been calculated using anab initio Hartree-Fock-Roothaan SCF MO method. The calculated relative stabilities agree in general with the results of earlier semiempirical studies. According to the present study, tautomeric forms with regular Kekulé structure for the six-membered purine ring are the most stable. The amine-imine tautomerization of purine bases is not likely to be responsible for spontaneous mutations in DNA.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00634788

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