Solvent effects in density functional calculations of uracil and cytosine tautomerism

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: Estrin, Dario Ariel
Publicado: 1995
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v56_n5_p615_Paglieri
http://hdl.handle.net/20.500.12110/paper_00207608_v56_n5_p615_Paglieri
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00207608_v56_n5_p615_Paglieri
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spelling paper:paper_00207608_v56_n5_p615_Paglieri2023-06-08T14:41:40Z Solvent effects in density functional calculations of uracil and cytosine tautomerism Estrin, Dario Ariel 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. Fil:Estrin, D.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1995 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v56_n5_p615_Paglieri http://hdl.handle.net/20.500.12110/paper_00207608_v56_n5_p615_Paglieri
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
author Estrin, Dario Ariel
spellingShingle Estrin, Dario Ariel
Solvent effects in density functional calculations of uracil and cytosine tautomerism
author_facet Estrin, Dario Ariel
author_sort Estrin, Dario Ariel
title Solvent effects in density functional calculations of uracil and cytosine tautomerism
title_short Solvent effects in density functional calculations of uracil and cytosine tautomerism
title_full Solvent effects in density functional calculations of uracil and cytosine tautomerism
title_fullStr Solvent effects in density functional calculations of uracil and cytosine tautomerism
title_full_unstemmed Solvent effects in density functional calculations of uracil and cytosine tautomerism
title_sort solvent effects in density functional calculations of uracil and cytosine tautomerism
publishDate 1995
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v56_n5_p615_Paglieri
http://hdl.handle.net/20.500.12110/paper_00207608_v56_n5_p615_Paglieri
work_keys_str_mv AT estrindarioariel solventeffectsindensityfunctionalcalculationsofuracilandcytosinetautomerism
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