Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 17, Issue 44, Pages 12234-12245Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201101447
Keywords
actinides; covalency; crystal packing; electronic structure; lanthanides
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Funding
- Office of Science, Office of Basic Energy Sciences
- Division of Chemical Sciences, Geosciences, and Biosciences of the U.S. Department of Energy at LBNL [DE-AC02-05CH11231]
- NSF [CHE-0233882]
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The practical goal to measure and understand the thermodynamic properties of molecules and materials containing f-elements is often achieved through indirect methods. Of the characterization tools available to inorganic chemists, few are more powerful than X-ray crystallography. Yet for lanthanides and actinides, interpretation of a bond length is a challenging undertaking that involves a complex interplay of steric and electronic forces. In this Concept article, we perform an analysis of selected examples in which structural criteria alone have been used to draw qualitative conclusions about chemical bonding. In other instances for which such an analysis is not valid, thermodynamic information is evaluated side by side with structural data to provide reasonable interpretations of a covalent/ionic mode of bonding. A geometric variation larger than 3 sigma is not necessarily correlated to a change in bonding, nor is an increase in bond energy related to a bond with more covalent character. However, careful consideration of thermodynamic information can lead to reasonable interpretations of electronic structure, and may provide a more reliable benchmark for the theoretical methods which can describe f-elements.
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