The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents
The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM)...
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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/10.1155/2013/153126 |
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| author | Francisco Cervantes-Navarro Daniel Glossman-Mitnik |
| author_facet | Francisco Cervantes-Navarro Daniel Glossman-Mitnik |
| author_sort | Francisco Cervantes-Navarro |
| collection | DOAJ |
| description | The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results. |
| format | Article |
| id | doaj-art-051694b7742649b9bca3e5978563853f |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-051694b7742649b9bca3e5978563853f2025-02-03T06:07:21ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/153126153126The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various SolventsFrancisco Cervantes-Navarro0Daniel Glossman-Mitnik1NANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31109 Chihuahua, CHIH, MexicoNANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31109 Chihuahua, CHIH, MexicoThe Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results.http://dx.doi.org/10.1155/2013/153126 |
| spellingShingle | Francisco Cervantes-Navarro Daniel Glossman-Mitnik The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents Journal of Chemistry |
| title | The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents |
| title_full | The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents |
| title_fullStr | The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents |
| title_full_unstemmed | The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents |
| title_short | The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents |
| title_sort | indigo molecule revisited again assessment of the minnesota family of density functionals for the prediction of its maximum absorption wavelengths in various solvents |
| url | http://dx.doi.org/10.1155/2013/153126 |
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