title: Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics.
abstract: 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.
authors: Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa. Prol. Ángel Flores y Fuente de Poseidón, S.N, C.P. 81223, Los Mochis, Sinaloa, México.
authors: Jesús
authors: J
authors: Baldenebro-López
authors: José
authors: J
authors: Castorena-González
authors: Norma
authors: N
authors: Flores-Holguin
authors: Joel
authors: J
authors: Calderón-Guillén
authors: Daniel
authors: D
authors: Glossman-Mitnik
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