Abstract
The effects of protonation on the charge distributions of pyridine and cytosine are investigated with the help of the Iterative Extended Hückel technique. The polarization of the σ-electrons is then included explicitly in a Pariser-Parr-Pople computation of the π-π * transition energies of the pyridinium and cytosinium ions.
Zusammenfassung
Mit Hilfe der IEH-Methode wird die Auswirkung der Protonierung auf die Ladungsverteilung bei Pyridin und Cytosin untersucht. Die Polarisierung der σ-Elektronen wird dann in eine PPP-Rechnung der π-π *-übergangsenergie beim Pyridinium- und Cytosiniumion übernommen.
Résumé
On étudie, à l'aide de la méthode de Hückel étendue iterative, les effets de la protonation sur la répartition des électrons dans les molécules de pyridine et de cytosine. On introduit ensuite explicitement la polarisation des électrons σ dans le calcul des énergies de transition π-π * des ions pyridinium et cytosinium par la méthode de Pariser, Parr et Pople.
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References
Mataga, S., and S. Tsuno: Naturwiss. 45, 333 (1958).
Schor, R.: Personal communication.
Brown, R. D., and M. L. Heffernan: Austral. J. Chem. 12, 554 (1959).
Carroll, D. G., A. T. Armstrong, and S. P. McGlynn: J. chem. Physics 44, 5 (1966).
Rein, R., N. Fukuda, H. Win, and G. A. Clarke: J. chem. Physics 45, 4743 (1966).
Clementi, E., and R. L. Raimondi: J. chem. Physics 38, 2686 (1963).
Cusachs, L. C.: J. chem. Physics 43, 157–159 (1965).
—, and J. M. Reynolds: J. chem. Physics 43, 160–164 (1965).
Berthod, H., C. Giessner-Prettre, and A. Pullman: Theoret. chim. Acta (Berl.) 5, 53 (1966).
— — —: Internat. J. Quantum Chem. 1, 123 (1967).
Sutton, L. E.: Tables of interatomic distances, Supplément 1956–1959. London: The Chemical Society 1965.
Sundaralingan, M., and L. H. Jensen: J. molecular Biol. 13, 930 (1965).
Barker, L., and R. E. Marsh: Acta Cryst. 17, 1581 (1964).
Pickett, L. W., M. E. Corming, G. M. Wieder, D. A. Semonow, and J. M. Buckley: J. Amer. chem. Soc. 75, 1618 (1953).
Klevens, H. B., and J. R. Platt: Techn. Rep. Univ. of Chicago, Part I, 145 (1953–1954).
Zanker, V.: Z. physik. Chem. N.F. 2, 52 (1954).
Shugar, D., and J. J. Fox: Biochemica Biophysica Acta 9, 199 (1952).
Clark, L. B., and I. Tinoco jr.: J. Amer. Chem. Soc. 87, 11 (1965).
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This work was supported by grant nℴ GM-12229 of the U.S. Public Health Service (National Institute of General Medical Sciences).
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Denis, A., Gilbert, M. Some effects of protonation on the electronic structure of pyridine and cytosine. Theoret. Chim. Acta 11, 31–37 (1968). https://doi.org/10.1007/BF00526066
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DOI: https://doi.org/10.1007/BF00526066