کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416869 | 1506905 | 2010 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 940, Issues 1â3, 30 January 2010, Pages 29-44
Journal: Journal of Molecular Structure: THEOCHEM - Volume 940, Issues 1â3, 30 January 2010, Pages 29-44
نویسندگان
V.K. Rastogi, M. Alcolea Palafox, A. Guerrero-MartÃnez, G. Tardajos, J.K. Vats, I. Kostova, S. Schlucker, W. Kiefer,