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

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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.

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Abbreviations

DFT:

Density functional theory

TD-DFT:

Time-dependent density functional theory

IR:

Infrared

UV-vis:

Ultraviolet

Å:

Angstrom

λ max :

Wavelength of maximum absorption

THF:

Tetrahydrofuran

HOMO:

Highest occupied molecular orbital

LUMO:

Lowest unoccupied molecular orbital

ΔG(solv):

Free energy of solvation

IEF-PCM:

Integral equation formalism of the polarized continuum model

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Acknowledgments

This work was made possible by the support of Universidad Autónoma de Sinaloa through the Facultad de Ingeniería Mochis, by the PROFAPI2010/033 project, Centro de Investigación en Materiales Avanzados, S.C. (CIMAV), and Consejo Nacional de Ciencia y Tecnología.

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Authors and Affiliations

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

    Jesús Baldenebro-López, José Castorena-González & Joel Calderón-Guillén

  2. Centro de Investigación en Materiales Avanzados, SC, Complejo Industrial Chihuahua, Miguel de Cervantes 120, Chihuahua, 31109, México

    Norma Flores-Holguin & Daniel Glossman-Mitnik

Authors
  1. Jesús Baldenebro-López
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  2. José Castorena-González
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  3. Norma Flores-Holguin
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  4. Joel Calderón-Guillén
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  5. Daniel Glossman-Mitnik
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Correspondence to Daniel Glossman-Mitnik.

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Baldenebro-López, J., Castorena-González, J., Flores-Holguin, N. et al. Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics. J Mol Model 18, 835–842 (2012). https://doi.org/10.1007/s00894-011-1120-6

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  • DOI: https://doi.org/10.1007/s00894-011-1120-6

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