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

Jesús Baldenebro-López 1,2 email, José Castorena-González 2 email, Norma Flores-Holguín 1 email, Jorge Almaral-Sánchez 2 email and Daniel Glossman-Mitnik 1,* email
1 NANOCOSMOS Virtual Lab, Advanced Materials Research Center (CIMAV), Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31190, México 2 Faculty of Engineering Mochis, Autonomous University of Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., Los Mochis, Sinaloa 81223, México
* Author to whom correspondence should be addressed.
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

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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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