Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method
A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p), B3LYP/6-31G(d,p), and B3PW91/6-31...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/126502 |
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| author | G. R. Ramkumaar S. Srinivasan T. J. Bhoopathy S. Gunasekaran |
| author_facet | G. R. Ramkumaar S. Srinivasan T. J. Bhoopathy S. Gunasekaran |
| author_sort | G. R. Ramkumaar |
| collection | DOAJ |
| description | A systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p), B3LYP/6-31G(d,p), and B3PW91/6-31G(d,p). Molecular equilibrium geometries, electronic energies, IR intensities, and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties such as HOMO and LUMO energies and were determined by time-dependent DFT (TD-DFT) method. The geometrical, thermodynamical parameters, and absorption wavelengths were compared with the experimental data. The B3LYP/6-311++G(d,p)-, B3LYP/6-31G(d,p)-, and B3PW91/6-31G(d,p)-based NMR calculation procedure was also done. It was used to assign the 13C and 1H NMR chemical shift of tenofovir. |
| format | Article |
| id | doaj-art-13d7b3c19c49412dae2eaaa9900e0f31 |
| institution | OA Journals |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-13d7b3c19c49412dae2eaaa9900e0f312025-08-20T02:01:42ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/126502126502Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory MethodG. R. Ramkumaar0S. Srinivasan1T. J. Bhoopathy2S. Gunasekaran3PG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, IndiaPG and Research Department of Physics, Presidency College, Chennai 600005, IndiaPG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, IndiaPG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, IndiaA systematic vibrational spectroscopic assignment and analysis of tenofovir has been carried out by using FTIR and FT-Raman spectral data. The vibrational analysis was aided by electronic structure calculations—hybrid density functional methods (B3LYP/6-311++G(d,p), B3LYP/6-31G(d,p), and B3PW91/6-31G(d,p). Molecular equilibrium geometries, electronic energies, IR intensities, and harmonic vibrational frequencies have been computed. The assignments proposed based on the experimental IR and Raman spectra have been reviewed and complete assignment of the observed spectra have been proposed. UV-visible spectrum of the compound was also recorded and the electronic properties such as HOMO and LUMO energies and were determined by time-dependent DFT (TD-DFT) method. The geometrical, thermodynamical parameters, and absorption wavelengths were compared with the experimental data. The B3LYP/6-311++G(d,p)-, B3LYP/6-31G(d,p)-, and B3PW91/6-31G(d,p)-based NMR calculation procedure was also done. It was used to assign the 13C and 1H NMR chemical shift of tenofovir.http://dx.doi.org/10.1155/2013/126502 |
| spellingShingle | G. R. Ramkumaar S. Srinivasan T. J. Bhoopathy S. Gunasekaran Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method Journal of Chemistry |
| title | Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method |
| title_full | Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method |
| title_fullStr | Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method |
| title_full_unstemmed | Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method |
| title_short | Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method |
| title_sort | vibrational spectroscopic studies of tenofovir using density functional theory method |
| url | http://dx.doi.org/10.1155/2013/126502 |
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