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Research Abstracts Online
January 2008 - March 2009

University of Minnesota Duluth
Swenson College of Science and Engineering
Department of Chemistry and Biochemistry

PI: Viktor N. Nemykin, Associate Fellow

Theoretical Modeling of the Ground and Excited-State Properties in Mono- and Polynuclear and Mixed-Valence Porphyrins, Tetraazaporphyrins, and Phthalocyanines, and Their Precursors

This project involves using the software program Gaussian 03 to calculate the geometries, electronic ground states, and spectroscopic properties of different poly(ferrocenyl)-containing and other mono- and polynuclear macrocycles as well as simple model systems. In addition, the researchers are predicting the electronic absorption and circular dichroism spectra of these metallo-complexes. They are also using density functional theory methods to investigate multi-electron oxidation processes, formation of the mixed-valence states, and electron-migration properties of these compounds. Finally, the project includes methodoly work for the accurate prediction of class II - class III mixed-valence properties in polyferrocenyl-containing compounds.

Group Members

Ryan Hadt, Graduate Student
Greg Rohde, Graduate Student