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Int. J. Mol. Sci. 2012, 13(4), 4418-4432; doi:10.3390/ijms13044418
Article

Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics

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Received: 6 February 2012; in revised form: 4 March 2012 / Accepted: 20 March 2012 / Published: 10 April 2012
(This article belongs to the Special Issue Advances in Density Functional Theory)
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Abstract: In this work we studied three dyes which are proposed for potential photovoltaic applications and named Dye7, Dye7-2t and Dye7-3t. The Density Functional Theory (DFT) was utilized, using the M05-2X hybrid meta-GGA functional and the 6–31+G(d,p) basis set. This level of calculation was used to find the optimized molecular structure and to predict the main molecular vibrations, the absorption and emission spectra, the molecular orbitals energies, dipole moment, isotropic polarizability and the chemical reactivity parameters that arise from Conceptual DFT. Also, the pKa values were calculated with the semi-empirical PM6 method.
Keywords: molecular structure; absorption spectrum; polarizability; chemical reactivity; dipole moment; triphenylamine; dye sensitizers molecular structure; absorption spectrum; polarizability; chemical reactivity; dipole moment; triphenylamine; dye sensitizers
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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MDPI and ACS Style

Baldenebro-López, J.; Castorena-González, J.; Flores-Holguín, N.; Almaral-Sánchez, J.; Glossman-Mitnik, D. Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics. Int. J. Mol. Sci. 2012, 13, 4418-4432.

AMA Style

Baldenebro-López J, Castorena-González J, Flores-Holguín N, Almaral-Sánchez J, Glossman-Mitnik D. Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics. International Journal of Molecular Sciences. 2012; 13(4):4418-4432.

Chicago/Turabian Style

Baldenebro-López, Jesús; Castorena-González, José; Flores-Holguín, Norma; Almaral-Sánchez, Jorge; Glossman-Mitnik, Daniel. 2012. "Density Functional Theory (DFT) Study of Triphenylamine-Based Dyes for Their Use as Sensitizers in Molecular Photovoltaics." Int. J. Mol. Sci. 13, no. 4: 4418-4432.



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