PHYS 579

¹³C chemical shielding calculations of actinide complexes

Anita M. Orendt, anita.orendt@utah.edu, Center for High Performance Computing, University of Utah, 155 South 1452 East Room 422, Salt Lake City, UT 84112-0190, Xiao Guo, Department of Physics, University of Utah, 115 South 1400 East, Salt Lake City, UT 84112-0830, and Julio Facelli, Department of Biomedical Informatics, University of Utah, 26 South 2000 East, Salt Lake City, UT 84112-5750.

This poster presents the results of calculations of the ¹³C chemical shielding tensors for a number of actinide (U, Th, Pa and Np) complexes with ligands such as cyclopentadienyl and cyclooctatetraene. All calculations were performed using the Gaussian03 package utilizing the B3LYP hybrid DFT functional with both experimental and optimized geometries. The calculations explore the effect of using different ECPs for the actinides, including LANL2DZ, Stuttgart RSC and Stuttgart RLC. The changes in the shielding values from the uncomplexed ligand are reported. As previously observed in other metal complexes, the changes for the two in plane (11 and 22) components of the shielding are large and to lower chemical shift values. The variations in the out of plane 33 component are relatively minor. The changes in the 11 and 22 components are well correlated with the actinide-carbon distance.

PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
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