Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a
The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have been computed using TD-DFT in the presence of a solvent, and the results...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2013/424620 |
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| _version_ | 1832558940047540224 |
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| author | Mónica Alvarado-González Norma Flores-Holguín Daniel Glossman-Mitnik |
| author_facet | Mónica Alvarado-González Norma Flores-Holguín Daniel Glossman-Mitnik |
| author_sort | Mónica Alvarado-González |
| collection | DOAJ |
| description | The M06 family of density functionals has been assessed for the calculation
of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have
been computed using TD-DFT in the presence of a solvent, and the results were compared with the experimental data available. The chemical reactivity descriptors have been calculated through conceptual DFT. The active sites for
nucleophilic and electrophilic attacks have been chosen by relating them to
the Fukui function indices. A comparison between the descriptors calculated
through vertical energy values and those arising from the Koopmans' theorem approximation have been performed in order to check for the validity of
the last procedure. |
| format | Article |
| id | doaj-art-77b189c068694bfcb133ee977433652f |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-77b189c068694bfcb133ee977433652f2025-02-03T01:31:13ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2013-01-01201310.1155/2013/424620424620Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll aMónica Alvarado-González0Norma Flores-Holguín1Daniel Glossman-Mitnik2Centro de Investigación en Alimentación y Desarrollo (CIAD), Avenida Cuarta sur No. 3820, Fracc. Vencedores del Desierto Unidad Delicias, 33089 Delicias, CHIH, MexicoLaboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31109 Chihuahua, CHIH, MexicoLaboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31109 Chihuahua, CHIH, MexicoThe M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have been computed using TD-DFT in the presence of a solvent, and the results were compared with the experimental data available. The chemical reactivity descriptors have been calculated through conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices. A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation have been performed in order to check for the validity of the last procedure.http://dx.doi.org/10.1155/2013/424620 |
| spellingShingle | Mónica Alvarado-González Norma Flores-Holguín Daniel Glossman-Mitnik Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a International Journal of Photoenergy |
| title | Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a |
| title_full | Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a |
| title_fullStr | Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a |
| title_full_unstemmed | Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a |
| title_short | Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a |
| title_sort | computational nanochemistry study of the molecular structure and properties of chlorophyll a |
| url | http://dx.doi.org/10.1155/2013/424620 |
| work_keys_str_mv | AT monicaalvaradogonzalez computationalnanochemistrystudyofthemolecularstructureandpropertiesofchlorophylla AT normafloresholguin computationalnanochemistrystudyofthemolecularstructureandpropertiesofchlorophylla AT danielglossmanmitnik computationalnanochemistrystudyofthemolecularstructureandpropertiesofchlorophylla |