Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil

Roxana Rudyk, María E. Ramos, María A. Checa, Eduardo E. Chamorro, Silvia A. Brandán

Resultado de la investigación: Conference contribution

1 Cita (Scopus)

Resumen

In the present work, a comparative study on the structural and vibrational properties of the 5-trifluoromethyluracil (TFMU) derivative with those corresponding to uracil in gas and aqueous solution phases was performed combining the available H1-NMR, C13-NMR, F19-NMR and FTIR spectra with Density Functional Theory (DFT) calculations. Three stable conformers were theoretically determined in both media by using the hybrid B3LYP/6-31G∗ method. The solvent effects were simulated by means of the self-consistent reaction field (SCRF) method employing the integral equation formalism variant (IEFPCM). Complete assignments of the vibrational spectra in both phases were performed combining the internal coordinates analysis and the DFT calculations with the Scaled Quantum Mechanics Force Field (SQMFF) methodology. The atomic charges, bond orders, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters were calculated for the three conformers of TFMU in gas phase and aqueous solution.

Idioma originalEnglish
Título de la publicación alojadaInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
EditorialAmerican Institute of Physics Inc.
Páginas912-915
Número de páginas4
Volumen1618
ISBN (versión digital)9780735412552
DOI
EstadoPublished - 1 ene 2014
EventoInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 - Athens, Greece
Duración: 4 abr 20147 abr 2014

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
PaísGreece
CiudadAthens
Período4/04/147/04/14

Huella dactilar

uracil
nuclear magnetic resonance
density functional theory
aqueous solutions
vibrational spectra
field theory (physics)
solvation
integral equations
quantum mechanics
dipole moments
methodology
electrostatics
vapor phases
formalism
gases
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Citar esto

Rudyk, R., Ramos, M. E., Checa, M. A., Chamorro, E. E., & Brandán, S. A. (2014). Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil. En International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 (Vol. 1618, pp. 912-915). American Institute of Physics Inc.. https://doi.org/10.1063/1.4897881
Rudyk, Roxana ; Ramos, María E. ; Checa, María A. ; Chamorro, Eduardo E. ; Brandán, Silvia A. / Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil. International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. Vol. 1618 American Institute of Physics Inc., 2014. pp. 912-915
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Rudyk, R, Ramos, ME, Checa, MA, Chamorro, EE & Brandán, SA 2014, Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil. En International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. vol. 1618, American Institute of Physics Inc., pp. 912-915, International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014, Athens, Greece, 4/04/14. https://doi.org/10.1063/1.4897881

Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil. / Rudyk, Roxana; Ramos, María E.; Checa, María A.; Chamorro, Eduardo E.; Brandán, Silvia A.

International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. Vol. 1618 American Institute of Physics Inc., 2014. p. 912-915.

Resultado de la investigación: Conference contribution

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T1 - Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil

AU - Rudyk, Roxana

AU - Ramos, María E.

AU - Checa, María A.

AU - Chamorro, Eduardo E.

AU - Brandán, Silvia A.

PY - 2014/1/1

Y1 - 2014/1/1

N2 - In the present work, a comparative study on the structural and vibrational properties of the 5-trifluoromethyluracil (TFMU) derivative with those corresponding to uracil in gas and aqueous solution phases was performed combining the available H1-NMR, C13-NMR, F19-NMR and FTIR spectra with Density Functional Theory (DFT) calculations. Three stable conformers were theoretically determined in both media by using the hybrid B3LYP/6-31G∗ method. The solvent effects were simulated by means of the self-consistent reaction field (SCRF) method employing the integral equation formalism variant (IEFPCM). Complete assignments of the vibrational spectra in both phases were performed combining the internal coordinates analysis and the DFT calculations with the Scaled Quantum Mechanics Force Field (SQMFF) methodology. The atomic charges, bond orders, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters were calculated for the three conformers of TFMU in gas phase and aqueous solution.

AB - In the present work, a comparative study on the structural and vibrational properties of the 5-trifluoromethyluracil (TFMU) derivative with those corresponding to uracil in gas and aqueous solution phases was performed combining the available H1-NMR, C13-NMR, F19-NMR and FTIR spectra with Density Functional Theory (DFT) calculations. Three stable conformers were theoretically determined in both media by using the hybrid B3LYP/6-31G∗ method. The solvent effects were simulated by means of the self-consistent reaction field (SCRF) method employing the integral equation formalism variant (IEFPCM). Complete assignments of the vibrational spectra in both phases were performed combining the internal coordinates analysis and the DFT calculations with the Scaled Quantum Mechanics Force Field (SQMFF) methodology. The atomic charges, bond orders, solvation energies, dipole moments, molecular electrostatic potentials and force constants parameters were calculated for the three conformers of TFMU in gas phase and aqueous solution.

KW - DFT calculations

KW - force field

KW - molecular structure

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Rudyk R, Ramos ME, Checa MA, Chamorro EE, Brandán SA. Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil. En International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014. Vol. 1618. American Institute of Physics Inc. 2014. p. 912-915 https://doi.org/10.1063/1.4897881