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Abstract:

The effects of the solvent on the tautomeric equilibria of cytosine and uracil are studied using Onsager's reaction field model in the framework of density functional theory. In this model, the solute molecule is placed in a spherical cavity of radius ao immersed in a continuous medium with a dielectric constant e, treating the solute‐solvent electrostatic interactions at the dipole level. The cavity radius is evaluated by determining the molecular volume with a quantum mechanical approach. The solvent effect brings significant changes in the geometrical parameters of some cytosine tautomers, but only very small changes to those of the uracil tautomers. Our results are in good agreement with available experimental results and confirm that the polarization of the solute by the continuum has important effects on the absolute and relative solvation energies. Frequency shifts and intensity variations in the infrared spectra due to the presence of the solvent are also presented. © 1995 John Wiley & Sons, Inc. Copyright © 1995 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:Solvent effects in density functional calculations of uracil and cytosine tautomerism
Autor:Paglieri, L.; Corongiu, G.; Estrin, D.A.
Filiación:Centro di Ricerca, Sviluppo e Studi Superiori in Sardegna, PO Box 1048, Cagliari, 09100, Italy
INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria - Pab II, Buenos Aires, 01428, Argentina
Año:1995
Volumen:56
Número:5
Página de inicio:615
Página de fin:625
DOI: http://dx.doi.org/10.1002/qua.560560517
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v56_n5_p615_Paglieri

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Citas:

---------- APA ----------
Paglieri, L., Corongiu, G. & Estrin, D.A. (1995) . Solvent effects in density functional calculations of uracil and cytosine tautomerism. International Journal of Quantum Chemistry, 56(5), 615-625.
http://dx.doi.org/10.1002/qua.560560517
---------- CHICAGO ----------
Paglieri, L., Corongiu, G., Estrin, D.A. "Solvent effects in density functional calculations of uracil and cytosine tautomerism" . International Journal of Quantum Chemistry 56, no. 5 (1995) : 615-625.
http://dx.doi.org/10.1002/qua.560560517
---------- MLA ----------
Paglieri, L., Corongiu, G., Estrin, D.A. "Solvent effects in density functional calculations of uracil and cytosine tautomerism" . International Journal of Quantum Chemistry, vol. 56, no. 5, 1995, pp. 615-625.
http://dx.doi.org/10.1002/qua.560560517
---------- VANCOUVER ----------
Paglieri, L., Corongiu, G., Estrin, D.A. Solvent effects in density functional calculations of uracil and cytosine tautomerism. Int J Quantum Chem. 1995;56(5):615-625.
http://dx.doi.org/10.1002/qua.560560517