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Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study
Departamento de Simulación Computacional y Modelado Molecular, Centro de Investigación en Materiales Avanzados, SC, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, 31109, Mexico
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Received: 15 April 2010; in revised form: 13 June 2010 / Accepted: 21 June 2010 / Published: 24 June 2010
Abstract: 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.
Keywords: carotenoids; molecular structure; infrared spectrum; ultraviolet spectrum; dipole moment; polarizability; pKa; Conceptual DFT
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Ruiz-Anchondo, T.; Flores-Holguín, N.; Glossman-Mitnik, D. Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study. Molecules 2010, 15, 4490-4510.
Ruiz-Anchondo T, Flores-Holguín N, Glossman-Mitnik D. Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study. Molecules. 2010; 15(7):4490-4510.
Ruiz-Anchondo, Teresita; Flores-Holguín, Norma; Glossman-Mitnik, Daniel. 2010. "Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study." Molecules 15, no. 7: 4490-4510.