Computational modeling of rigid ruthenium dendrimers interacting with carbon nanotubes

PHYS 462

Stuart N. Rosse, srosse@bellsouth.net, Department of Physics and Optical Science, University of North Carolina at Charlotte, 9201 University City Blvd., Charlotte, NC 28223 and Jordan C. Poler, jpoler@uncc.edu, Department of Chemistry and Center for Optoelectronics and Optical Communications, University of North Carolina at Charlotte, 9201 University City Blvd., Charlotte, NC 28223-0001.
Ruthenium diimine coordination complexes are optically and electrochemically active and have been shown to interact strongly with single walled carbon nanotubes. We have modeled these dendritic molecular systems using DMol3 numerical basis sets. Computational results indicate that the bridging ligand between two ruthenium centers distorts in the presence of a single walled carbon nanotube. These distortions help to explain the observed changes in the Raman spectra of the nanotubes and of the UV-Vis pi to pi* transition of the bridging ligands. We will present these results and discuss their importance with regard to electron transfer within these supramolecular systems.
 

PHYS Poster Session - Nanostructured Materials and Nanophotonics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008