1. Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure
- Author
-
Michael J. Van Stipdonk, Jos Oomens, John K. Gibson, Britta Redlich, Wan-Lu Li, Jun Li, Shu-Xian Hu, Giel Berden, Jonathan Martens, Molecular Spectroscopy (HIMS, FNWI), HIMS Other Research (FNWI), and Faculty of Science
- Subjects
Inorganic chemistry ,chemistry.chemical_element ,Electronic structure ,010402 general chemistry ,01 natural sciences ,Catalysis ,chemistry.chemical_compound ,15-Crown-5 ,Materials Chemistry ,Moiety ,FELIX ,Molecular Structure and Dynamics ,010405 organic chemistry ,Chemistry ,Metals and Alloys ,General Chemistry ,Uranium ,Uranyl ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,Characterization (materials science) ,Crystallography ,Chemical bond ,Ceramics and Composites ,Density functional theory - Abstract
© The Royal Society of Chemistry 2016. Understanding of the nature and extent of chemical bonding in uranyl coordination complexes is crucial for the design of new ligands for nuclear waste separation, uranium extraction from seawater, and other applications. We report here the synthesis, infrared spectroscopic characterization, and quantum chemical studies of a molecular uranyl-di-15-crown-5 complex. The structure and bonding of this unique complex featuring a distinctive 6-fold coplanar coordination staggered sandwich structure and an unusual non-perpendicular orientation of the uranyl moiety are evaluated using density functional theory and chemical bonding analyses. The results provide fundamental understanding of the coordination interaction of uranyl with oxygen-donor ligands.
- Published
- 2016
- Full Text
- View/download PDF