Int. J. Mol. Sci. 2012, 13(12), 16005-16019; doi:10.3390/ijms131216005
Article

Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells

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 Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua 31190, Mexico 2 Universidad Autónoma de Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., Los Mochis, Sinaloa 81223, Mexico
* Author to whom correspondence should be addressed.
Received: 20 August 2012; in revised form: 9 October 2012 / Accepted: 12 November 2012 / Published: 28 November 2012
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
PDF Full-text Download PDF Full-Text [1270 KB, Updated Version, uploaded 29 November 2012 13:59 CET]
The original version is still available [714 KB, uploaded 28 November 2012 11:37 CET]
Abstract: In this work, we studied a copper complex-based dye, which is proposed for potential photovoltaic applications and is named Cu (I) biquinoline dye. Results of electron affinities and ionization potentials have been used for the correlation between different levels of calculation used in this study, which are based on The Density Functional Theory (DFT) and time-dependent (TD) DFT. Further, the maximum absorption wavelengths of our theoretical calculations were compared with the experimental data. It was found that the M06/LANL2DZ + DZVP level of calculation provides the best approximation. This level of calculation was used to find the optimized molecular structure and to predict the main molecular vibrations, the molecular orbitals energies, dipole moment, isotropic polarizability and the chemical reactivity parameters that arise from Conceptual DFT.
Keywords: molecular structure; absorption spectra; polarizability; chemical reactivity; dipole moment; copper complex; dye-sensitized

Article Statistics

Click here to load and display the download statistics.

Cite This Article

MDPI and ACS Style

Baldenebro-López, J.; Castorena-González, J.; Flores-Holguín, N.; Almaral-Sánchez, J.; Glossman-Mitnik, D. Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells. Int. J. Mol. Sci. 2012, 13, 16005-16019.

AMA Style

Baldenebro-López J, Castorena-González J, Flores-Holguín N, Almaral-Sánchez J, Glossman-Mitnik D. Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells. International Journal of Molecular Sciences. 2012; 13(12):16005-16019.

Chicago/Turabian Style

Baldenebro-López, Jesús; Castorena-González, José; Flores-Holguín, Norma; Almaral-Sánchez, Jorge; Glossman-Mitnik, Daniel. 2012. "Computational Molecular Nanoscience Study of the Properties of Copper Complexes for Dye-Sensitized Solar Cells." Int. J. Mol. Sci. 13, no. 12: 16005-16019.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert