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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
PublisherAmerican Institute of Physics Inc.
Pages912-915
Number of pages4
Volume1618
ISBN (Electronic)9780735412552
DOIs
Publication statusPublished - 1 Jan 2014
EventInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 - Athens, Greece
Duration: 4 Apr 20147 Apr 2014

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014
CountryGreece
CityAthens
Period4/04/147/04/14

Keywords

  • DFT calculations
  • force field
  • molecular structure
  • trifluoromethyluracil
  • vibrational spectra

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    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. In 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