Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study
Abstract
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.
- Authors:
-
[1];
[1];
[2];
[1]
- Department of Chemistry, The George Washington University, Washington, D.C. 20052, USA
- Department of Chemistry, Lancaster University, Lancaster LA1 4YB, UK
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1457463
- Grant/Contract Number:
- FG02-05ER15736
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- CrystEngComm
- Additional Journal Information:
- Journal Name: CrystEngComm Journal Volume: 20 Journal Issue: 34; Journal ID: ISSN 1466-8033
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
Citation Formats
Carter, Korey P., Kalaj, Mark, Kerridge, Andrew, and Cahill, Christopher L. Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study. United Kingdom: N. p., 2018.
Web. doi:10.1039/C8CE00682B.
Carter, Korey P., Kalaj, Mark, Kerridge, Andrew, & Cahill, Christopher L. Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study. United Kingdom. https://doi.org/10.1039/C8CE00682B
Carter, Korey P., Kalaj, Mark, Kerridge, Andrew, and Cahill, Christopher L. Mon .
"Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study". United Kingdom. https://doi.org/10.1039/C8CE00682B.
@article{osti_1457463,
title = {Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study},
author = {Carter, Korey P. and Kalaj, Mark and Kerridge, Andrew and Cahill, Christopher L.},
abstractNote = {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.},
doi = {10.1039/C8CE00682B},
journal = {CrystEngComm},
number = 34,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}
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https://doi.org/10.1039/C8CE00682B
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Works referenced in this record:
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
- Weigend, Florian; Ahlrichs, Reinhart
- Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
U–O yl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation
journal, November 2015
- Di Pietro, Poppy; Kerridge, Andrew
- Inorganic Chemistry, Vol. 55, Issue 2
Self-assembly of [UO2X4]2− (X=Cl, Br) dianions with γ substituted pyridinium cations: Structural systematics and fluorescence properties
journal, April 2016
- Surbella, Robert G.; Andrews, Michael B.; Cahill, Christopher L.
- Journal of Solid State Chemistry, Vol. 236
Uranyl Bearing Hybrid Materials: Synthesis, Speciation, and Solid-State Structures
journal, August 2012
- Andrews, Michael B.; Cahill, Christopher L.
- Chemical Reviews, Vol. 113, Issue 2
Halogen Bonded Three-Dimensional Uranyl–Organic Compounds with Unprecedented Halogen–Halogen Interactions and Structure Diversity upon Variation of Halogen Substitution
journal, February 2015
- Mei, Lei; Wang, Cong-zhi; Wang, Lin
- Crystal Growth & Design, Vol. 15, Issue 3
The crystal chemistry of uranium carboxylates
journal, May 2014
- Loiseau, Thierry; Mihalcea, Ionut; Henry, Natacha
- Coordination Chemistry Reviews, Vol. 266-267
How to Bend the Uranyl Cation via Crystal Engineering
journal, February 2018
- Carter, Korey P.; Kalaj, Mark; Kerridge, Andrew
- Inorganic Chemistry, Vol. 57, Issue 5
Extended Structures and Physicochemical Properties of Uranyl–Organic Compounds
journal, July 2011
- Wang, Kai-Xue; Chen, Jie-Sheng
- Accounts of Chemical Research, Vol. 44, Issue 7
Assessing covalency in equatorial U–N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl
journal, January 2016
- Di Pietro, Poppy; Kerridge, Andrew
- Physical Chemistry Chemical Physics, Vol. 18, Issue 25
Control of Oxo-Group Functionalization and Reduction of the Uranyl Ion
journal, March 2015
- Arnold, Polly L.; Pécharman, Anne-Frédérique; Lord, Rianne M.
- Inorganic Chemistry, Vol. 54, Issue 7
A short history of SHELX
journal, December 2007
- Sheldrick, George M.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122
A cartography of the van der Waals territories
journal, January 2013
- Alvarez, Santiago
- Dalton Transactions, Vol. 42, Issue 24
WinGX and ORTEP for Windows : an update
journal, July 2012
- Farrugia, Louis J.
- Journal of Applied Crystallography, Vol. 45, Issue 4
Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination
journal, January 2015
- Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.
- Journal of Applied Crystallography, Vol. 48, Issue 1
Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly
journal, July 2017
- Surbella, Robert G.; Ducati, Lucas C.; Pellegrini, Kristi L.
- Journal of the American Chemical Society, Vol. 139, Issue 31
Molecular and polymeric uranyl and thorium hybrid materials featuring methyl substituted pyrazole dicarboxylates and heterocyclic 1,3-diketones
journal, February 2018
- Carter, Korey P.; Kerr, Andrew T.; Taydakov, Ilya V.
- Solid State Sciences, Vol. 76
Uranyl to Uranium(IV) Conversion through Manipulation of Axial and Equatorial Ligands
journal, February 2018
- Bell, Nicola L.; Shaw, Brian; Arnold, Polly L.
- Journal of the American Chemical Society, Vol. 140, Issue 9
Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms
journal, August 2017
- Carter, Korey P.; Kalaj, Mark; Surbella, Robert G.
- Chemistry - A European Journal, Vol. 23, Issue 61
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
- Kalaj, Mark; Carter, Korey P.; Cahill, Christopher L.
- European Journal of Inorganic Chemistry, Vol. 2017, Issue 40
Energy‐adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide
journal, May 1994
- Küchle, W.; Dolg, M.; Stoll, H.
- The Journal of Chemical Physics, Vol. 100, Issue 10
Charge-Assisted Hydrogen-Bonding and Crystallization Effects within U VI Glycine Compounds : Charge-Assisted Hydrogen-Bonding and Crystallization Effects within U
journal, April 2017
- de Groot, Joshua; Cassell, Brittany; Basile, Madeline
- European Journal of Inorganic Chemistry, Vol. 2017, Issue 13
Oxo ligand functionalization in the uranyl ion (UO22+)
journal, February 2010
- Fortier, Skye; Hayton, Trevor W.
- Coordination Chemistry Reviews, Vol. 254, Issue 3-4
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
- Kalaj, Mark; Carter, Korey P.; Cahill, Christopher L.
- Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 73, Issue 2
Electronic structure calculations on workstation computers: The program system turbomole
journal, October 1989
- Ahlrichs, Reinhart; Bär, Michael; Häser, Marco
- Chemical Physics Letters, Vol. 162, Issue 3
Distance criteria for crystal packing analysis of supramolecular motifs
journal, October 2002
- Dance, Ian
- New Journal of Chemistry, Vol. 27, Issue 1
The role of van der Waals interactions in surface-supported supramolecular networks
journal, January 2010
- Nguyen, Manh-Thuong; Pignedoli, Carlo A.; Treier, Matthias
- Phys. Chem. Chem. Phys., Vol. 12, Issue 4
Promoting oxo functionalization in the uranyl ion by ligation to ketimides
journal, February 2018
- Seaman, Lani A.; Pedrick, Elizabeth A.; Wu, Guang
- Journal of Organometallic Chemistry, Vol. 857
Syntheses, Structures, and Comparisons of Heterometallic Uranyl Iodobenzoates with Monovalent Cations
journal, July 2017
- Kalaj, Mark; Carter, Korey P.; Savchenkov, Anton V.
- Inorganic Chemistry, Vol. 56, Issue 15
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
- Wilson, Richard E.; Schnaars, David D.; Andrews, Michael B.
- Inorganic Chemistry, Vol. 53, Issue 1
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
- Carter, Korey P.; Kalaj, Mark; Cahill, Christopher L.
- Inorganic Chemistry Frontiers, Vol. 4, Issue 1
Structure of dibenzoatodioxouranium(VI)
journal, December 1990
- Cousson, A.; Proust, J.; Pagès, M.
- Acta Crystallographica Section C Crystal Structure Communications, Vol. 46, Issue 12
Infrared Spectra and Structure of Uranyl and Transuranium ( V ) and ( VI ) Ions in Aqueous Perchloric Acid Solution
journal, March 1953
- Jones, Llewellyn H.; Penneman, Robert A.
- The Journal of Chemical Physics, Vol. 21, Issue 3
New Reactivity of the Uranyl(VI) Ion
journal, November 2012
- Baker, Robert J.
- Chemistry - A European Journal, Vol. 18, Issue 51
Anchoring flexible uranyl dicarboxylate chains through stacking interactions of ancillary ligands on chiral U( vi ) centres
journal, January 2016
- Thuéry, Pierre; Harrowfield, Jack
- CrystEngComm, Vol. 18, Issue 21
Specific Interaction between Uranium Anionic Complexes and the Cations of Bis(trifluoromethylsulfonyl)imide Based Ionic Liquids
journal, September 2013
- Cannes, Céline; Le Naour, Claire; Moisy, Philippe
- Inorganic Chemistry, Vol. 52, Issue 19
Combining coordination and supramolecular chemistry to explore uranyl assembly in the solid state
journal, January 2015
- Carter, Korey P.; Cahill, Christopher L.
- Inorganic Chemistry Frontiers, Vol. 2, Issue 2
Design of Nanosensors for Fissile Materials in Nuclear Waste Water
journal, October 2013
- Kumar, Narendra; Seminario, Jorge M.
- The Journal of Physical Chemistry C, Vol. 117, Issue 45
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
- Yige, Cai; Weihai, Zhang; Qingjin, Sun
- Journal of Coordination Chemistry, Vol. 61, Issue 20
Uranyl-oxo coordination directed by non-covalent interactions
journal, January 2014
- Lewis, Andrew J.; Yin, Haolin; Carroll, Patrick J.
- Dalton Trans., Vol. 43, Issue 28
Role of the Uranyl Oxo Group as a Hydrogen Bond Acceptor
journal, March 2011
- Watson, Lori A.; Hay, Benjamin P.
- Inorganic Chemistry, Vol. 50, Issue 6
Binding Mechanisms in Supramolecular Complexes
journal, May 2009
- Schneider, Hans-Jörg
- Angewandte Chemie International Edition, Vol. 48, Issue 22