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- W2040962223 abstract "Density functional calculations (DFT) by various methods were performed to clarify wavenumber assignments of the experimental observed bands. A comparison with the molecule of uracil was made, and specific scale factors were deduced and employed in the predicted wavenumbers of 5-IU. Comparisons were also performed with other halo-uracil derivatives. The scaled wavenumbers were compared with IR and Raman experimental data. Good reproduction of the experimental wavenumbers is obtained and the % error is very small in the majority of cases. The equilibrium geometry of 5-IU was also calculated at several levels, as well as the atomic charges and several thermodynamic parameters. All the tautomer forms of 5-iodouracil were determined and optimized. Several general conclusions were underlined." @default.
- W2040962223 created "2016-06-24" @default.
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- W2040962223 date "2010-01-01" @default.
- W2040962223 modified "2023-10-18" @default.
- W2040962223 title "FT-IR and FT-Raman spectra, ab initio and density functional computations of the vibrational spectra, molecular geometry, atomic charges and some molecular properties of the biomolecule 5-iodouracil" @default.
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- W2040962223 doi "https://doi.org/10.1016/j.theochem.2009.10.003" @default.
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