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International Journal of Photoenergy
Volume 2013, Article ID 424620, 8 pages
Research Article

Computational Nanochemistry Study of the Molecular Structure and Properties of Chlorophyll a

1Centro de Investigación en Alimentación y Desarrollo (CIAD), Avenida Cuarta sur No. 3820, Fracc. Vencedores del Desierto Unidad Delicias, 33089 Delicias, CHIH, Mexico
2Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31109 Chihuahua, CHIH, Mexico

Received 10 October 2012; Accepted 23 December 2012

Academic Editor: Theodoros Dimopoulos

Copyright © 2013 Mónica Alvarado-González et al. 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.


The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the chlorophyll a molecule. Besides the determination of the molecular structures, the UV-Vis spectra have been computed using TD-DFT in the presence of a solvent, and the results were compared with the experimental data available. The chemical reactivity descriptors have been calculated through conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices. A comparison between the descriptors calculated through vertical energy values and those arising from the Koopmans' theorem approximation have been performed in order to check for the validity of the last procedure.