Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics.

Jesús Baldenebro-López, José Castorena-González, Norma Flores-Holguin, Joel Calderón-Guillén, Daniel Glossman-Mitnik

Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa. Prol. Ángel Flores y Fuente de Poseidón, S.N, C.P. 81223, Los Mochis, Sinaloa, México.

Journal of molecular modeling 2012 Mar

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Organic dyes have great potential for its use in solar cells. In this recent work, the molecular structure and properties of Dye 7 were obtained using density functional theory (DFT) and different levels of calculation. Upon comparing the molecular structure and the ultraviolet visible spectrum with experimental data reported in the literature, it was found that the M05-2X/6-31G(d) level of calculation gave the best approximation. Once the appropriate methodology had been obtained, the molecule was characterized by obtaining the infrared spectrum, dipole moment, total energy, isotropic polarizability, molecular orbital energies, free energy of solvation in different solvents, and the chemical reactivity sites using the condensed Fukui functions.

Citation

Jesús Baldenebro-López, José Castorena-González, Norma Flores-Holguin, Joel Calderón-Guillén, Daniel Glossman-Mitnik. Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics. Journal of molecular modeling. 2012 Mar;18(3):835-42