Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms

Carter, Korey P.; Kalaj, Mark; Surbella, III, Robert G.; Ducati, Lucas C.; Autschbach, Jochen; Cahill, Christopher L.

doi:10.1002/chem.201702744

Title: Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms

Journal Article · Tue Aug 15 00:00:00 EDT 2017 · Chemistry - A European Journal

DOI:https://doi.org/10.1002/chem.201702744· OSTI ID:1375062

^[1]; Kalaj, Mark ^[1]; Surbella, III, Robert G. ^[1]; Ducati, Lucas C. ^[2]; Autschbach, Jochen ^[3];

^[1]

Department of Chemistry The George Washington University 800 22nd Street, NW Washington DC 20052 USA
Department of Fundamental Chemistry Institute of Chemistry University of São Paulo P.O. Box 26077 São Paulo SP 05513-970 Brazil
Department of Chemistry University at Buffalo State University of New York Buffalo NY 14260 USA

Abstract Engaging the nominally terminal oxo atoms of the linear uranyl (UO ₂ ²⁺ ) cation in non‐covalent interactions represents both a significant challenge and opportunity within the field of actinide hybrid materials. An approach has been developed for promoting oxo atom participation in a range of non‐covalent interactions, through judicious choice of electron donating equatorial ligands and appropriately polarizable halogen‐donor atoms. As such, a family of uranyl hybrid materials was generated based on a combination of 2,5‐dihalobenzoic acid and aromatic, chelating N ‐donor ligands. Delineation of criteria for oxo participation in halogen bonding interactions has been achieved by preparing materials containing 2,5‐dichloro‐ (25diClBA) and 2,5‐dibromobenzoic acid (25diBrBA) coupled with 2,2′‐bipyridine (bipy) ( 1 and 2 ), 1,10‐phenanthroline (phen) ( 3 – 5 ), 2,2′:6′,2′′‐terpyridine (terpy) ( 6 – 8 ), or 4′‐chloro‐2,2′:6′,2′′‐terpyridine (Cl‐terpy) ( 9 – 10 ), which have been characterized through single crystal X‐ray diffraction, Raman, Infrared (IR), and luminescence spectroscopy, as well as through density functional calculations of electrostatic potentials. Looking comprehensively, these results are compared with recently published analogues featuring 2,5‐diiodobenzoic acid which indicate that although inclusion of a capping ligand in the uranyl first coordination sphere is important, it is the polarizability of the selected halogen atom that ultimately drives halogen bonding interactions with the uranyl oxo atoms.

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Sponsoring Organization:: USDOE

OSTI ID:: 1375062

Journal Information:: Chemistry - A European Journal, Journal Name: Chemistry - A European Journal Vol. 23 Journal Issue: 61; ISSN 0947-6539

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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Cited by: 36 works

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