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http://cimav.repositorioinstitucional.mx/jspui/handle/1004/595| Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study | |
| MARIO DANIEL GLOSSMAN MITNIK NORMA ROSARIO FLORES HOLGUIN TERESITA DE JESUS RUIZ ANCHONDO | |
| Acceso Abierto | |
| Atribución-NoComercial-SinDerivadas | |
| :10.3390/molecules15074490 | |
| carotenoids; molecular structure; infrared spectrum; ultraviolet spectrum; dipole moment; polarizability; pKa; Conceptual DFT | |
| In this work several natural carotenoids were studied as potential nanomaterial precursors for molecular photovoltaics. M05-2X/6-31+G(d,p) level of theory calculations were used to obtain their molecular structures, as well as to predict the infrared (IR) and ultraviolet (UV-Vis) spectra, the dipole moment and polarizability, the pKa, and the chemical reactivity parameters (electronegativity, hardness, electrophilicity and Fukui functions) that arise from Conceptual DFT. The calculated values were compared with the available experimental data for these molecules and discussed in terms of their usefulness in describing photovoltaic properties. | |
| 2010 | |
| Artículo | |
| Ruiz-Anchondo, T., Flores-Holguín, N., & Glossman-Mitnik, D. (2010). Natural carotenoids as nanomaterial precursors for molecular photovoltaics: a computational DFT study. Molecules, 15(7), 4490-4510. | |
| BIOLOGÍA Y QUÍMICA | |
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| Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics A Computational DFT Study.pdf | 2.11 MB | Adobe PDF | Visualizar/Abrir |