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Published on: July 8, 2016
Natural carotenoids as nanomaterial precursors for molecular photovoltaics: a computational DFT study
Teresita Ruiz-Anchondo1, Norma Flores-Holguín, Daniel Glossman-Mitnik
1Departamento de Simulación Computacional y Modelado Molecular, Centro de Investigación en Materiales Avanzados, SC, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, 31109, Mexico.
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.
