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Molecules 2010, 15(7), 4490-4510; doi:10.3390/molecules15074490
Article

Natural Carotenoids as Nanomaterial Precursors for Molecular Photovoltaics: A Computational DFT Study

,  and *
Departamento de Simulación Computacional y Modelado Molecular, Centro de Investigación en Materiales Avanzados, SC, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, 31109, Mexico
* Author to whom correspondence should be addressed.
Received: 15 April 2010 / Revised: 13 June 2010 / Accepted: 21 June 2010 / Published: 24 June 2010
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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 carotenoids; molecular structure; infrared spectrum; ultraviolet spectrum; dipole moment; polarizability; pKa; Conceptual DFT
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

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