The Theory Investigation of the Effect of Substitutions of –CF₃ on the Properties of Ru Complex with Phenanthroline

Abstract:

The Ru(phen)32+ complex forms a regular octahedron and the Ru(phen)₃ unit is a nearly regular trigonal pyramid with ~90° angles. Lengths between Ru and six nitrogen atoms showed slightly different, and rather insensitive to –CF₃ group substituted, as well as the oxidation. There is manifest influence of perfluoro group substitutions on the HOMO and LUMO energies and the substitution of –CF₃ enhances the electron-transport abilities, as well as the complex stability. By substitution of –CF₃ group show increased λ, with addition one –CF₃, a.u 0.02~0.03 ev increase consequently, indicating that the –CF₃ in ligand will hinder hole transport. But, the reorganization energies for these complexes are really values compared with other materials for optoelectronic devices.

• Periodical: Advanced Materials Research (Volumes 554-556)
• Pages: 1700-1704
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.554-556.1700
• Online since: July 2012
• Authors: Liang Rong Zhao, Rong Rong Zhang, Shuang Mei Gong, Xiao Bo Li, Chang Ying Yang
• Keywords: Calculation, -CF₃, Ionization Potential (IP), Reorganization Energies (λ), Ru Complex

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