skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Bimetallic uranyl/cobalt( ii ) isothiocyanates: structure, property and spectroscopic analysis of homo- and heterometallic phases

Journal Article · · Dalton Transactions
DOI:https://doi.org/10.1039/d1dt01464a· OSTI ID:1849601

An unexpected blue shift in the characteristic uranyl ν1 stretching frequency is observed upon engagement of the uranyl oxo with isothiocyanate group stemming from coupling between U✔O and U-NCS modes.

Research Organization:
George Washington Univ., Washington, DC (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
FG02-05ER15736
OSTI ID:
1849601
Journal Information:
Dalton Transactions, Vol. 50, Issue 26; ISSN 1477-9226
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

References (68)

Impact and importance of electrostatic potential calculations for predicting structural patterns of hydrogen and halogen bonding journal January 2016
Detection and identification of solids, surfaces, and solutions of uranium using vibrational spectroscopy journal November 2018
Synthesis, crystal structure, and magnetic properties of the complex [(CH 3 ) 3 NH] 2 [Co(NCS) 4 ] journal July 2018
The Halogen Bond journal January 2016
Predicting Supramolecular Connectivity of Metal-Containing Solid-State Assemblies using Calculated Molecular Electrostatic Potential Surfaces journal January 2019
Equatorial coordination of uranyl: Correlating ligand charge donation with the Oyl-U-Oyl asymmetric stretch frequency journal February 2018
Stereognostic coordination chemistry. 1. The design and synthesis of chelators for the uranyl ion
  • Franczyk, Thaddeus S.; Czerwinski, Kenneth R.; Raymond, Kenneth N.
  • Journal of the American Chemical Society, Vol. 114, Issue 21, p. 8138-8146 https://doi.org/10.1021/ja00047a023
journal October 1992
A Structural and Spectroscopic Study of the First Uranyl Selenocyanate, [Et4N]3[UO2(NCSe)5] journal February 2016
Structure-Directing Effects of Counterions in Uranyl Ion Complexes with Long-Chain Aliphatic α,ω-Dicarboxylates: 1D to Polycatenated 3D Species journal December 2018
Control of Oxo-Group Functionalization and Reduction of the Uranyl Ion journal March 2015
Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly journal July 2017
Thorium–ligand multiple bonds via reductive deprotection of a trityl group journal January 2015
Thermochromism and switchable paramagnetism of cobalt( ii ) in thiocyanate ionic liquids journal January 2015
The exploration of supramolecular interactions stemming from the [UO 2 (NCS) 4 (H 2 O)] 2− tecton and substituted pyridinium cations journal January 2014
van der Waals Volumes and Radii journal March 1964
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
Synthesis, crystal structure, and characterization of cyclohexylammonium tetraisothiocyanatocobaltate(II): A single-source precursor for cobalt sulfide and oxide nanostructures journal January 2019
Extending the Chemistry of the Uranyl Ion:  Lewis Acid Coordination to a UO Oxygen journal February 2004
Natural bond Orbitals and Extensions of Localized Bonding Concepts journal January 2001
OLEX2 : a complete structure solution, refinement and analysis program journal January 2009
Preferred Geometries and Energies of Sulfur–Sulfur Interactions in Crystal Structures journal January 2016
Does Covalency Increase or Decrease across the Actinide Series? Implications for Minor Actinide Partitioning journal June 2012
Thermochromic properties of low-melting ionic uranyl isothiocyanate complexes journal January 2011
Decomposition of d- and f-Shell Contributions to Uranium Bonding from the Quantum Theory of Atoms in Molecules: Application to Uranium and Uranyl Halides journal August 2018
Probing hydrogen and halogen-oxo interactions in uranyl coordination polymers: a combined crystallographic and computational study journal January 2018
Restricted Speciation and Supramolecular Assembly in the 5f Block journal July 2018
Pseudohalide Tectons within the Coordination Sphere of the Uranyl Ion: Experimental and Theoretical Study of C–H···O, C–H···S, and Chalcogenide Noncovalent Interactions journal December 2017
SHELXT – Integrated space-group and crystal-structure determination journal January 2015
Tetraalkylammonium Uranyl Isothiocyanates journal October 2012
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
From Noncovalent Chalcogen–Chalcogen Interactions to Supramolecular Aggregates: Experiments and Calculations journal February 2018
Molecular electrostatic potential dependent selectivity of hydrogen bonding journal January 2015
U–O yl Stretching Vibrations as a Quantitative Measure of the Equatorial Bond Covalency in Uranyl Complexes: A Quantum-Chemical Investigation journal November 2015
The uranyl tetrachloride anion as a tecton in the assembly of U(VI) hybrid materials journal January 2009
Non-covalent interactions of uranyl complexes: a theoretical study journal January 2018
Thiocyanate Complexes of Uranium in Multiple Oxidation States: A Combined Structural, Magnetic, Spectroscopic, Spectroelectrochemical, and Theoretical Study journal July 2014
Uranyl Bearing Hybrid Materials: Synthesis, Speciation, and Solid-State Structures journal August 2012
First Row Transition Metal(II) Thiocyanate Complexes, and Formation of 1-, 2-, and 3-Dimensional Extended Network Structures of M(NCS) 2 (Solvent) 2 (M = Cr, Mn, Co) Composition journal August 2013
Structure validation in chemical crystallography journal January 2009
Utilization of σ-Holes on Sulfur and Halogen Atoms for Supramolecular Cation···Anion Interactions in Bilayer Ni(dmit) 2 Anion Radical Salts journal August 2013
Assessing covalency in equatorial U–N bonds: density based measures of bonding in BTP and isoamethyrin complexes of uranyl journal January 2016
Structures and luminescent properties of new uranyl-based hybrid materials journal June 2011
Reactions of thiocyanate ions with acid journal January 1984
Structural and Computational Investigation of Halogen Bonding Effects on Spectroscopic Properties within a Series of Halogenated Uranyl Benzoates journal December 2019
The thiocyanate anion as a polydentate halogen bond acceptor journal January 2010
Aspherical scattering factors for SHELXL – model, implementation and application journal January 2019
Viologen-inspired functional materials: synthetic strategies and applications journal January 2019
Synthesis, Structures, and Properties of Uranyl Hybrids Constructed by a Variety of Mono- and Polycarboxylic Acids journal October 2013
Engaging the Terminal: Promoting Halogen Bonding Interactions with Uranyl Oxo Atoms journal August 2017
Syntheses, crystal structures, weak interaction, magnetic and luminescent properties of two new organic–inorganic molecular solids with substituted chlorobenzyl triphenylphosphinium and tetra(isothiocyanate)cobalt(II) anion journal January 2015
Charge Transfer Vibronic Transitions in Uranyl Tetrachloride Compounds journal January 2012
Oxo ligand functionalization in the uranyl ion (UO22+) journal February 2010
Structural Variability of 4f and 5f Thiocyanate Complexes and Dissociation of Uranium(III)–Thiocyanate Bonds with Increased Ionicity journal November 2017
The first actinyl cyanide journal January 2007
The electronic structure of f-element Prussian blue analogs determined by soft X-ray absorption spectroscopy journal January 2018
Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane journal January 1968
Chalcogen bonding in synthesis, catalysis and design of materials journal January 2017
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform journal August 2012
Mercury : visualization and analysis of crystal structures journal May 2006
Thermochromic Uranyl Isothiocyanates: Influencing Charge Transfer Bands with Supramolecular Structure journal February 2018
Complicated weak interactions in a hybrid material containing tetra(isothiocyanate)cobalt(II) and 1,1′-ethylene-2,2′-dipyridinium: synthesis, crystal structure, and magnetic properties journal June 2012
Fityk : a general-purpose peak fitting program journal September 2010
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials journal January 2003
A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems journal July 2015
Segmented contraction scheme for small-core actinide pseudopotential basis sets journal March 2004
On the “yl” bond weakening in uranyl(VI) coordination complexes journal January 2011