Solvent effects in density functional calculations of uracil and cytosine tautomerism

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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 d...

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Autor principal: Paglieri, L.
Otros Autores: Corongiu, G., Estrin, D.A
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 1995
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Paglieri, L. 
245 1 0 |a Solvent effects in density functional calculations of uracil and cytosine tautomerism 
260 |c 1995 
270 1 0 |m Paglieri, L.; Centro di Ricerca, Sviluppo e Studi Superiori in Sardegna, PO Box 1048, Cagliari, 09100, Italy 
506 |2 openaire  |e Política editorial 
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504 |a Estrin, D.A., Corongiu, G., Clementi, E., (1993) METECC 94, Methods and Techniques in Computational Chemistry, B. , E. Clementi, Stef, Cagliari 
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520 3 |a 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.  |l eng 
593 |a Centro di Ricerca, Sviluppo e Studi Superiori in Sardegna, PO Box 1048, Cagliari, 09100, Italy 
593 |a INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria - Pab II, Buenos Aires, 01428, Argentina 
700 1 |a Corongiu, G. 
700 1 |a Estrin, D.A. 
773 0 |d 1995  |g v. 56  |h pp. 615-625  |k n. 5  |p Int J Quantum Chem  |x 00207608  |w (AR-BaUEN)CENRE-16  |t International Journal of Quantum Chemistry 
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856 4 0 |u https://doi.org/10.1002/qua.560560517  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00207608_v56_n5_p615_Paglieri  |y Handle 
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