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Uranyl extraction by N,N-dialkylamide ligands studied using static and dynamic DFT simulations

26-11-2014 | Nicolas Sieffert; Georges Wipff, Dalton Transactions, 2014

We report DFT static and dynamic studies on uranyl complexes [UO2(NO3)x(H2O)yLz]2−x involved in the uranyl extraction from water to an “oil” phase (hexane) by an amide ligand L (N,N-dimethylacetamide). Static DFT results “in solution” (continuum SMD models for water and hexane) predict that the ...


Synthesis and Characterization of ortho‐Thio‐Functionalized Triarylmethyl Palladium Complexes

21-11-2014 | Stephan Schöler, Klaus Merz, Arik Puls, Manuela Winter, Gerald Dyker, European Journal of Inorganic Chemistry, 2014

Abstract A series of triarylmethyl palladium complexes with ortho coordination sites were synthesized. Thereby, the palladium atom exhibits various inter‐ and intramolecular binding modes towards the organic ligand. Further, the first crystallographically proven, exclusively σ‐coordinated ...


A Two‐in‐one Pincer Ligand and its Diiron(II) Complex Showing Spin State Switching in Solution through Reversible Ligand Exchange

21-11-2014 | Subhas Samanta, Serhiy Demesko, Sebastian Dechert, Franc Meyer, Angewandte Chemie International Edition, 2014

Abstract A novel pyrazolate‐bridged ligand providing two {PNN} pincer‐type compartments has been synthesized. Its diiron(II) complex LFe2(OTf)3(CH3CN) (1; Tf=triflate) features, in solid state, two bridging triflate ligands, with a terminal triflate and a MeCN ligand completing the octahedral ...


Neutral Luminescent Bis(bipyridyl) Osmium(II) Complexes with Improved Phosphorescent Properties

17-11-2014 | Wing-Kin Chu; Shek-Man Yiu; Chi-Chiu Ko, Organometallics, 2014

A new class of neutral bis(isocyanoborato) bis(bipyridyl) Os(II) complexes with the general formula of [Os(N–N)2(CNBR3)2] (N–N = bpy, 4,4′-Me2bpy; R = C6F5, C6H5) were prepared with simple synthetic methodologies. One of these complexes was structurally characterized by X-ray crystallography. ...


The hydration properties of Eu(II) and Eu(III): An ab initio quantum mechanical molecular dynamics study

16-11-2014 | Author(s): Lorenz R. Canaval , Bernd M. Rode, Chemical Physics Letters, 2014

Publication date: 2 January 2015 Source:Chemical Physics Letters, Volume 618 Author(s): Lorenz R. Canaval , Bernd M. Rode A comparison of the hydration characteristics of di- and trivalent europium ions in aqueous solution is presented. The established quantum mechanical charge-field ...


Deciphering Ligands’ Interaction with Cu and Cu2O Nanocrystals Surface by NMR Solution Tools

13-11-2014 | Arnaud Glaria, Jérémy Cure, Kilian Piettre, Yannick Coppel, Cédric‐Olivier Turrin, Bruno Chaudret, Pierre Fau, Chemistry - A European Journal, 2014

Abstract The hydrogenolysis of [Cu2{(iPrN)2(CCH3)}2] in the presence of hexadecylamine (HDA) or tetradecylphosphonic acid (TDPA) in toluene leads to 6–9 nm copper nanocrystals. Solution NMR spectroscopy has been used to describe the nanoparticle surface chemistry during the dynamic phenomenon ...


Bending Nanofibers into Nanospirals: Coordination Chemistry as a Tool for Shaping Hydrophobic Assemblies

13-11-2014 | Elizaveta Kossoy, Haim Weissman, Boris Rybtchinski, Chemistry - A European Journal, 2014

Abstract In the current work, we demonstrate how coordination chemistry can be employed to direct self‐assembly based on strong hydrophobic interactions. To investigate the influence of coordination sphere geometry on aqueous self‐assembly, we synthesized complexes of the amphiphilic perylene ...


Rare‐Earth‐Metal Methyl, Amide, and Imide Complexes Supported by a Superbulky Scorpionate Ligand

13-11-2014 | Dorothea Schädle, Cäcilia Maichle‐Mössmer, Christoph Schädle, Reiner Anwander, Chemistry - A European Journal, 2014

Abstract The reaction of monomeric [(TptBu,Me)LuMe2] (TptBu,Me=tris(3‐Me‐5‐tBu‐pyrazolyl)borate) with primary aliphatic amines H2NR (R=tBu, Ad=adamantyl) led to lutetium methyl primary amide complexes [(TptBu,Me)LuMe(NHR)], the solid‐state structures of which were determined by XRD analyses. ...


Electronically Active Impurities in Colloidal Quantum Dot Solids

12-11-2014 | Graham H. Carey; Illan J. Kramer; Pongsakorn Kanjanaboos; Gabriel Moreno-Bautista; Oleksandr Voznyy; Lisa Rollny; Jo ..., ACS Nano, 2014

Colloidal quantum dot films have seen rapid progress as active materials in photodetection, light emission, and photovoltaics. Their processing from the solution phase makes them an attractive option for these applications due to the expected cost reductions associated with liquid-phase material ...


EXAFS Study of the Speciation of Protactinium(V) in Aqueous Hydrofluoric Acid Solutions

12-11-2014 | Stéphanie M. De Sio; Richard E. Wilson, Inorganic Chemistry, 2014

The speciation of protactinium(V) in hydrofluoric acid (HF) solutions was studied using X-ray absorption spectroscopy. Extended X-ray absorption fine structure measurements were performed on an aqueous solution of 0.05 M protactinium(V) with various HF concentrations ranging from 0.5 to 27 M in ...


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