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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todo:paper_00207608_v56_n5_p615_Paglieri2023-10-03T14:19:11Z Solvent effects in density functional calculations of uracil and cytosine tautomerism Paglieri, L. Corongiu, G. Estrin, D.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. Fil:Estrin, D.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v56_n5_p615_Paglieri |
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Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
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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. |
| format |
JOUR |
| author |
Paglieri, L. Corongiu, G. Estrin, D.A. |
| spellingShingle |
Paglieri, L. Corongiu, G. Estrin, D.A. Solvent effects in density functional calculations of uracil and cytosine tautomerism |
| author_facet |
Paglieri, L. Corongiu, G. Estrin, D.A. |
| author_sort |
Paglieri, L. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_00207608_v56_n5_p615_Paglieri |
| work_keys_str_mv |
AT paglieril solventeffectsindensityfunctionalcalculationsofuracilandcytosinetautomerism AT corongiug solventeffectsindensityfunctionalcalculationsofuracilandcytosinetautomerism AT estrinda solventeffectsindensityfunctionalcalculationsofuracilandcytosinetautomerism |
| _version_ |
1807318101417525248 |