@inproceedings{6f239a1c45f349de9adc8d6359d42a7a,
title = "Theoretical structural and vibrational study of 5-trifluoromethyluracil. A comparison with uracil",
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.",
keywords = "DFT calculations, force field, molecular structure, trifluoromethyluracil, vibrational spectra",
author = "Roxana Rudyk and Ramos, {Mar{\'i}a E.} and Checa, {Mar{\'i}a A.} and Chamorro, {Eduardo E.} and Brand{\'a}n, {Silvia A.}",
note = "Publisher Copyright: {\textcopyright} 2014 AIP Publishing LLC.; International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014 ; Conference date: 04-04-2014 Through 07-04-2014",
year = "2014",
month = oct,
day = "6",
doi = "10.1063/1.4897881",
language = "English",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics Inc.",
pages = "912--915",
editor = "Simos, {Theodore E.} and Simos, {Theodore E.} and Simos, {Theodore E.} and Simos, {Theodore E.} and Simos, {Theodore E.} and Zacharoula Kalogiratou and Theodore Monovasilis",
booktitle = "International Conference of Computational Methods in Sciences and Engineering 2014, ICCMSE 2014",
}