DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study

Journal Article · · CrystEngComm
DOI: https://doi.org/10.1039/C8CE00682B · OSTI ID:1457463

Four uranyl compounds containing either benzoic acid ( 1 ), m -chlorobenzoic acid ( 2 ), m -bromobenzoic acid ( 3 ), or m -iodobenzoic acid ( 4 ) are described, and the latter two compounds are used to probe non-covalent interaction strengths via structural, vibrational, and computational means.

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
FG02-05ER15736
OSTI ID:
1457463
Journal Information:
CrystEngComm, Journal Name: CrystEngComm Vol. 20 Journal Issue: 34; ISSN 1466-8033
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English
Citation Metrics:
Cited by: 19 works
Citation information provided by
Web of Science

References (41)

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
U–O yl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation journal November 2015
Self-assembly of [UO2X4]2− (X=Cl, Br) dianions with γ substituted pyridinium cations: Structural systematics and fluorescence properties journal April 2016
Uranyl Bearing Hybrid Materials: Synthesis, Speciation, and Solid-State Structures journal August 2012
Halogen Bonded Three-Dimensional Uranyl–Organic Compounds with Unprecedented Halogen–Halogen Interactions and Structure Diversity upon Variation of Halogen Substitution journal February 2015
The crystal chemistry of uranium carboxylates journal May 2014
How to Bend the Uranyl Cation via Crystal Engineering journal February 2018
Extended Structures and Physicochemical Properties of Uranyl–Organic Compounds journal July 2011
Assessing covalency in equatorial U–N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl journal January 2016
Control of Oxo-Group Functionalization and Reduction of the Uranyl Ion journal March 2015
A short history of SHELX journal December 2007
A cartography of the van der Waals territories journal January 2013
WinGX and ORTEP for Windows : an update journal July 2012
Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination journal January 2015
Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly journal July 2017
Molecular and polymeric uranyl and thorium hybrid materials featuring methyl substituted pyrazole dicarboxylates and heterocyclic 1,3-diketones journal February 2018
Uranyl to Uranium(IV) Conversion through Manipulation of Axial and Equatorial Ligands journal February 2018
Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms journal August 2017
Isolating Equatorial and Oxo Based Influences on Uranyl Vibrational Spectroscopy in a Family of Hybrid Materials Featuring Halogen Bonding Interactions with Uranyl Oxo Atoms: Isolating Equatorial and Oxo Based Influences on Uranyl Vibrational Spectroscopy in a Family of Hybrid Materials Featuring Halogen Bonding Interaction journal September 2017
Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide journal May 1994
Charge-Assisted Hydrogen-Bonding and Crystallization Effects within U VI Glycine Compounds : Charge-Assisted Hydrogen-Bonding and Crystallization Effects within U journal April 2017
Oxo ligand functionalization in the uranyl ion (UO22+) journal February 2010
Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO 2 –3-bromo-5-iodobenzoic acid coordination polymer journal March 2017
Electronic structure calculations on workstation computers: The program system turbomole journal October 1989
Distance criteria for crystal packing analysis of supramolecular motifs journal October 2002
The role of van der Waals interactions in surface-supported supramolecular networks journal January 2010
Promoting oxo functionalization in the uranyl ion by ligation to ketimides journal February 2018
Syntheses, Structures, and Comparisons of Heterometallic Uranyl Iodobenzoates with Monovalent Cations journal July 2017
Supramolecular Interactions in PuO 2 Cl 4 2– and PuCl 6 2– Complexes with Protonated Pyridines: Synthesis, Crystal Structures, and Raman Spectroscopy journal December 2013
Harnessing uranyl oxo atoms via halogen bonding interactions in molecular uranyl materials featuring 2,5-diiodobenzoic acid and N-donor capping ligands journal January 2017
Structure of dibenzoatodioxouranium(VI) journal December 1990
Infrared Spectra and Structure of Uranyl and Transuranium ( V ) and ( VI ) Ions in Aqueous Perchloric Acid Solution journal March 1953
New Reactivity of the Uranyl(VI) Ion journal November 2012
Anchoring flexible uranyl dicarboxylate chains through stacking interactions of ancillary ligands on chiral U( vi ) centres journal January 2016
Specific Interaction between Uranium Anionic Complexes and the Cations of Bis(trifluoromethylsulfonyl)imide Based Ionic Liquids journal September 2013
Combining coordination and supramolecular chemistry to explore uranyl assembly in the solid state journal January 2015
Design of Nanosensors for Fissile Materials in Nuclear Waste Water journal October 2013
Hydrothermal syntheses and crystal structures of new uranyl complexes: UO 2 ( p -C 7 H 4 O 2 Br) 2 (H 2 O) and UO 2 ( m -C 7 H 4 O 2 Br) 2 journal October 2008
Uranyl-oxo coordination directed by non-covalent interactions journal January 2014
Role of the Uranyl Oxo Group as a Hydrogen Bond Acceptor journal March 2011
Binding Mechanisms in Supramolecular Complexes journal May 2009