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  • Adenine tautomers, relative stabilities of ∼  (1)
  • Biopolymer constituents, protonation of ∼  (1)
  • Keywords: Frequency-dependent polarizabilities  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional Systems (1997)
    Springer
    Journal of molecular modeling 3 (1997), S. 182-192 
    Details
    ISSN: 0948-5023
    Keywords: Keywords: Frequency-dependent polarizabilities ; quasi-one-dimensional systems ; nonlinear optics ; coupled Hartree-Fock method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Calculations of frequency-dependent polarizabilities of quasi-one-dimensional systems are reported using the coupled Hartree-Fock method recently developed for polymers. Computations have been performed for infinite model chains of hydrogen and water molecules, respectively. The frequency dispersions applying different basis sets agree very well with theoretical results in the literature both for the chain and the respective molecule. In addition the dynamic polarizabilities of the conjugated periodic systems polyacetylene, polycarbonitrile and polyaziridine have been investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s008940050030
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  • 2
    Electronic Resource
    Electronic Resource
    A non-empirical molecular orbital study on the relative stabilities of adenine and guanine tautomers (1979)
    Springer
    Theoretical chemistry accounts 52 (1979), S. 129-145 
    Details
    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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  • 3
    Electronic Resource
    Electronic Resource
    Non-empirical SCF MO studies on the protonation of biopolymer constituents (1979)
    Springer
    Theoretical chemistry accounts 54 (1979), S. 251-258 
    Details
    ISSN: 1432-2234
    Keywords: Biopolymer constituents, protonation of ∼ ; Purine bases
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Proton affinities of a large number of tautomeric adenine and guanine structures have been calculated using theab initio Hartree-Fock-Roothaan SCF method. For guanine, and to a lesser extent for adenine, it is likely that several protonated forms may co-exist in acidic solutions. Protonation at the “free” adenine and guanine positions in DNA may introduce effective acceptor levels between the energy bands of the polymer that may cause fundamental changes in the conduction properties of DNA.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00578344
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