Abstract's Details

Utilizing Chlorine and Oxygen K-Edge X-Ray Absorption Spectroscopy to Compare Covalency Between d- and f-Block Metals
Abstract ID	MAT-34
Presenter	Stosh Kozimor
Presentation Type	Poster
Full Author List	S. A. Kozimor (1), P. Yang (), E. R. Batista (1), K. S. Boland (1), C. J. Burns (1), D. L. Clark (1), S. D. Conradson (1), P. J. Hay (1), J. S. Lezama (1), R. L. Martin (1)
Affiliations	(1) Los Alamos National Laboratory
Category	Materials Science
Abstract	Covalency is a fundamental concept in chemistry that pervades our description and understanding of chemical bonding in s-, p-, d-, and f-block elements. However, given the restrictions of existing experimental methods, the degree of covalency of a given bond is often estimated or inferred. This situation was recently altered by the pioneering work of Solomon, Hedman, and Hodgson who used ligand K edge X-ray Absorption Spectroscopy (XAS) to provide a direct measure of covalency. We are currently expanding this technique to complexes containing heavy atoms. Specifically, this study focuses on using TD-DFT calculations to aid in the identification and assignment of transitions measured in the ligand K edge spectra of transition metal and f-element containing complexes as the basis for quantifying the covalency and providing insight into the relative roles of d- and f-orbitals in bonding. This poster will show the percent Cl 3p character in M-Cl bonds for a series of 3d-5d metallocenes in comparison with those of analogous actinide complexes and preliminary Cl and O K-edge XAS data focused on analyzing the electronic structure of some uranium oxide complexes.
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Funding Acknowledgement