Tuning the structure, reactivity and magnetic communication of nitride-bridged uranium complexes with the ancillary ligands

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This dataset accompanies the publication "Distinguishing Inner and Outer-Sphere Hot Electron Transfer in Au/p-GaN Photocathodes" published in Nano Letters. The data can be used to reproduce the original plots in figures 2-4 in the main text and all origina ...

Biomass, especially lignin, is an attractive potential source for chemicals and fuels currently derived from petroleum. The valorisation of lignin is challenging due to its complex structure and the harsh conditions required for depolymerisation. Sub-nanom ...

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

Growing polymers inside porous metal-organic frameworks (MOFs) can allow incoming guests to access the backbone of otherwise non-porous polymers, boosting the number and/or strength of available adsorption sites inside the porous support. In the present wo ...

Octahedral coordination cages of the general formula Pd6L1212 were obtained by combining Pd(CH3CN)42 with heteroditopic N-donor ligands. Four different ligands were employed. These ligands have 3-pyridyl donor groups at one end and 4-pyridyl, ...

One tetrahedral and two trigonal prismatic cages with π-basic Au3(pyrazolate)3 faces were obtained by connection of pre-formed gold complexes via dynamic covalent imine chemistry. The parallel arrangement of the Au3(pyrazolate)3 complexes in the prismatic ...

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

Nitrogen-containing compounds are an important class of molecules in medicinal chemistry, chemical biology, biochemistry, material sciences or environmental sciences. Organic nitrogen occurs in many forms, ranging from small building blocks such as urea, a ...

We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

In the last decades, the activation of small molecules has attracted increasing attention for their use as cheap and abundant feedstock. Low-oxidation state uranium complexes have displayed high reactivity towards small molecules thanks to their unique pro ...

The activation of small molecules is a paramount challenge in modern chemistry. The use of cheap and abundant molecules such as N2, H2, CO2, or CO as energy supplies or as precursors for fine chemicals production is highly desirable. In particular, the onl ...

Multimetallic cooperativity is believed to play a key role in the cleavage of dinitrogen to nitrides (N3-), but the mechanism remains ambiguous due to the lack of isolated intermediates. Herein, we report the reduction of the complex [K-2{[U-V(OSi((OBu)-Bu ...

Observations are reported of HClO3 and HClO4 in the atmosphere and their widespread occurrence over the pan-Arctic during spring, providing further insights into atmospheric chlorine cycling in the polar environment. ...

Incorporating organic semiconducting spacer cations into layered lead halide perovskite structures provides a powerful approach to mitigate the typical strong dielectric and quantum confinement effects by inducing charge-transfer between the organic and in ...

To investigate the effect of different halogen substituents and leaving groups and the flexibility of ligands on the anticancer activity of copper complexes, sixteen copper(ii) complexes with eight different tridentate Schiff-base ligands containing pyridi ...

In this thesis, we exploited optical and X-ray pump-probe methods in a synergistic approach to study the interplay of the electronic, spin and structural degrees of freedom in two class of complex systems relevant for solar energy conversion applications: ...

Structural and electronic factors are crucial to rationalizethedifferent N,O or N,N chelating coordination of pyrazolones containinga pyridine ring. The reactivity of proligand 3-phenyl-1-(pyridin-2-yl)-5-pyrazolone(HLpy,ph) with the (arene)Ru(II) fragment ...

Clathrochelate complexes of cobalt are known in the oxidation states I, II, and III. Low-valent Co(I) complexes are highly reactive compounds, and there is only limited knowledge about their structures in the solid state. Herein, we describe the crystallog ...

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

Pincer ligated coordination complexes of base metals have shown remarkable catalytic activity for hydrogenation/dehydrogenation of CO2. The recently reported MeNCH2CH2(Pr-i(2))Co(I)PNP-pincer complex was shown to exhibit substantially higher catalytic ...

Tuning the structure, reactivity and magnetic communication of nitride-bridged uranium complexes with the ancillary ligands

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Dataset to accompany publication "Distinguishing Inner and Outer-Sphere Hot Electron Transfer in Au/p-GaN Photocathodes"

Heterogeneous catalysts derived from metal-NHC precursors

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

A post-synthetic modification strategy for enhancing Pt adsorption efficiency in MOF/polymer composites

Orientational Self-Sorting in Octahedral Palladium Cages: Scope and Limitations of the “cis Rule”

Molecular imine cages with π-basic Au3(pyrazolate) faces

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Ring-Opening Reactions of Aminocyclopropanes and Aminocyclobutanes

What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

Implementing Multi-Electron Transfer Strategies in Uranium Chemistry

Design, synthesis, reactivity, and magnetic properties of uranium based oxide and nitride complexes

Stepwise Reduction of Dinitrogen by a Uranium-Potassium Complex Yielding a U(VI)/U(IV) Tetranitride Cluster

Widespread detection of chlorine oxyacids in the Arctic atmosphere

Photogenerated charge transfer in Dion-Jacobson type layered perovskite based on naphthalene diimide

Copper(ii) complexes with tridentate halogen-substituted Schiff base ligands: synthesis, crystal structures and investigating the effect of halogenation, leaving groups and ligand flexibility on antiproliferative activities

Photo- and thermally-induced electronic and structural dynamics in perovskites and transition metal oxides

Steric and Electronic Effects Responsible for N,O- or N,N-Chelating Coordination of Pyrazolones Containing a Pyridine Ring in Ruthenium Arene Systems

Ligand Effects in Low-Valent Co(I) Clathrochelate Complexes

A recipe for cracking the quantum scaling limit with machine learned electron densities

Explaining the Advantageous Impact of Tertiary versus Secondary Nitrogen Center on the Activity of PNP-Pincer Co(I)-Complexes for Catalytic Hydrogenation of CO2