title: Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure.
abstract: 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.
authors.affiliation: Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China. junli@tsinghua.edu.cn.
authors.forename: Shu-Xian
authors.initials: SX
authors.lastname: Hu
authors.affiliation: Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. jkgibson@lbl.gov.
authors.forename: John K
authors.initials: JK
authors.lastname: Gibson
authors.affiliation: Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China. junli@tsinghua.edu.cn.
authors.forename: Wan-Lu
authors.initials: WL
authors.lastname: Li
authors.affiliation: Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, Pennsylvania 15282, USA.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Van Stipdonk
authors.affiliation: Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525ED Nijmegen, The Netherlands.
authors.forename: Jonathan
authors.initials: J
authors.lastname: Martens
authors.affiliation: Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525ED Nijmegen, The Netherlands.
authors.forename: Giel
authors.initials: G
authors.lastname: Berden
authors.affiliation: Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525ED Nijmegen, The Netherlands.
authors.forename: Britta
authors.initials: B
authors.lastname: Redlich
authors.affiliation: Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525ED Nijmegen, The Netherlands and van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XH Amsterdam, The Netherlands.
authors.forename: Jos
authors.initials: J
authors.lastname: Oomens
authors.affiliation: Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China. junli@tsinghua.edu.cn.
authors.forename: Jun
authors.identifier: http://orcid.org/0000-0002-8456-3980
authors.initials: J
authors.lastname: Li