structural and vibrational properties of 5-trifluoromethyluracil derivative combining dft and scrf calculations with the sqm methodology

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

Resultado de la investigación: Chapter

Resumen

In the present chapter, a comparative study of 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 experimental 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(d) 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 normal 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 in aqueous solution.

Idioma originalEnglish
Título de la publicación alojadaDescriptors, Structural and Spectroscopic Properties of Heterocyclic Derivatives of Importance for Health and the Environment
EditorialNova Science Publishers, Inc.
Páginas79-109
Número de páginas31
ISBN (versión digital)9781634827317
ISBN (versión impresa)9781634827089
EstadoPublished - 1 abr 2015

Huella dactilar

Gases
Uracil
Fourier Transform Infrared Spectroscopy
Mechanics
Static Electricity
trifluoromethyluracil

ASJC Scopus subject areas

  • Medicine(all)

Citar esto

Rudyk, R. A., Ramos, M. E., Checa, M. A., Chamorro, E. E., & Brandán, S. A. (2015). structural and vibrational properties of 5-trifluoromethyluracil derivative combining dft and scrf calculations with the sqm methodology. En Descriptors, Structural and Spectroscopic Properties of Heterocyclic Derivatives of Importance for Health and the Environment (pp. 79-109). Nova Science Publishers, Inc..
Rudyk, Roxana A. ; Ramos, María E. ; Checa, María A. ; Chamorro, Eduardo E. ; Brandán, Silvia A. / structural and vibrational properties of 5-trifluoromethyluracil derivative combining dft and scrf calculations with the sqm methodology. Descriptors, Structural and Spectroscopic Properties of Heterocyclic Derivatives of Importance for Health and the Environment. Nova Science Publishers, Inc., 2015. pp. 79-109
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Rudyk, RA, Ramos, ME, Checa, MA, Chamorro, EE & Brandán, SA 2015, structural and vibrational properties of 5-trifluoromethyluracil derivative combining dft and scrf calculations with the sqm methodology. En Descriptors, Structural and Spectroscopic Properties of Heterocyclic Derivatives of Importance for Health and the Environment. Nova Science Publishers, Inc., pp. 79-109.

structural and vibrational properties of 5-trifluoromethyluracil derivative combining dft and scrf calculations with the sqm methodology. / Rudyk, Roxana A.; Ramos, María E.; Checa, María A.; Chamorro, Eduardo E.; Brandán, Silvia A.

Descriptors, Structural and Spectroscopic Properties of Heterocyclic Derivatives of Importance for Health and the Environment. Nova Science Publishers, Inc., 2015. p. 79-109.

Resultado de la investigación: Chapter

TY - CHAP

T1 - structural and vibrational properties of 5-trifluoromethyluracil derivative combining dft and scrf calculations with the sqm methodology

AU - Rudyk, Roxana A.

AU - Ramos, María E.

AU - Checa, María A.

AU - Chamorro, Eduardo E.

AU - Brandán, Silvia A.

PY - 2015/4/1

Y1 - 2015/4/1

N2 - In the present chapter, a comparative study of 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 experimental 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(d) 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 normal 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 in aqueous solution.

AB - In the present chapter, a comparative study of 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 experimental 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(d) 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 normal 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 in aqueous solution.

KW - DFT calculations

KW - Force field

KW - Molecular structure

KW - Trifluoromethyluracil

KW - Vibrational spectra

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M3 - Chapter

SN - 9781634827089

SP - 79

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BT - Descriptors, Structural and Spectroscopic Properties of Heterocyclic Derivatives of Importance for Health and the Environment

PB - Nova Science Publishers, Inc.

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Rudyk RA, Ramos ME, Checa MA, Chamorro EE, Brandán SA. structural and vibrational properties of 5-trifluoromethyluracil derivative combining dft and scrf calculations with the sqm methodology. En Descriptors, Structural and Spectroscopic Properties of Heterocyclic Derivatives of Importance for Health and the Environment. Nova Science Publishers, Inc. 2015. p. 79-109