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: Contribución a los tipos de informe/libroContribución a la conferencia

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 originalInglés
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
EstadoPublicada - 1 ene 2014
EventoInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 - Athens, Grecia
Duración: 4 abr 20147 abr 2014

Otros

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

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)

Huella Profundice en los temas de investigación de 'Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil'. En conjunto forman una huella única.

  • 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