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

Content Provider	Springer Nature Link
Author	Baldenebro López, Jesús Castorena González, José Flores Holguin, rma Calderón Guillén, Joel Glossman Mitnik, Daniel
Copyright Year	2011
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.
Starting Page	835
Ending Page	842
Page Count	8
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	3
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-05-20
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Molecular structure Polarizability ΔG(solv) Chemical reactivity Computer Applications in Chemistry Molecular Medicine Health Informatics Biomedicine general Computer Application in Life Sciences Life Sciences
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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