The chemistry of phosphinoamides and related compounds

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We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Ynolates or ketenyl anions, [RCCO]-, are negatively charged reactive intermediates, which can be generated in situ and used for divergent chemical transformations. Ynolates can react either at the oxygen or carbon centres or across the C-C triple bond, mak ...

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 ...

The adverse health effects of air pollution around the world have been associated with the inhalation of fine particulate matter (PM2.5). Such outcomes are thought to be related to the induction of oxidative stress due to the excess formation of reactive o ...

Indole is one of the most important heterocycles widely present in bioactive natural products, pharmaceuticals, agrochemicals and materials. Being easily accessible, the 2-nitrostyrenes are attractive starting materials for the indole synthesis and the Cad ...

Water splitting is a promising approach for storing intermittent renewable energies, such as sunlight in the clean chemical bonds as a hydrogen fuel. Two water-soluble octahedral cobalt (III) complexes, [Co(bpb)(OAc)(H2O)], 1, (bpb(2-) = N,N' -bis[(2-pyrid ...

We introduce a novel thick-target concept tailored to the extraction of refractory 4d and 5d transition metal radionuclides of molybdenum, technetium, ruthenium and tungsten for radioactive ion beam production. Despite the more than 60-year old history of ...

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

Peracetic acid (PAA) in combination with transition metals has recently gained increasing attention for organic micropollutant abatement. In this study, aqueous Co(II), Cu(II), and Ag(I) were compared for their capacity to activate PAA. Co(II) outperformed ...

Despite recent advances in the field of cyclic alkyl amino carbenes (CAACs) including a few complementary synthetic strategies affording CAACs with various substitution patterns, the application potential of chiral CAACs to efficiently catalyze asymmetric ...

The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...

Benzocyclobutenes (BCBs) are highly valuable compounds in organic synthesis, medicinal chemistry, and materials science. However, catalytic modular synthesis of functionalized BCBs from easily accessible starting materials remains limited. We report herein ...

Transition metal-catalyzed C-H activation is a powerful tool for the synthesis of organic building blocks, materials, and natural products. Over the last decade, directing-group-assisted metal-catalyzed C-H functionalization has attracted increasing intere ...

In a joint effort utilizing modified sample preparation, microscopy, X-ray diffraction and micro-fabrication, it became possible to prepare single crystals of the "hidden" phase AlCr2. High-resolution X-ray diffraction analysis is described in detail for t ...

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: ...

The generation of catalyst design tools is important for developing both economically and environmentally friendly reactions. This thesis focuses on the use and development of such a tool, molecular volcano plots, which have the ability to estimate catalyt ...

Recent advances in alkaline earth (Ae) metal hydrogenation catalysis have broadened the spectrum of potential catalysts to include candidates from the main group, providing a sustainable alternative to the commonly used transition metals. Although Ae-amide ...

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

The conversion of intermittent renewable energy resources in the form of chemical bond, such as hydrogen production from electrochemical water splitting, is a promising way to satisfy the future global energy demand and address the environmental issues. Th ...

Air pollution is a major environmental health risk and it contributes to respiratory and cardiovascular diseases and excess mortality worldwide. The adverse health effects have been associated with the inhalation of fine particulate matter (PM2.5) and indu ...

The chemistry of phosphinoamides and related compounds

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Orbital-Resolved DFT plus U for Molecules and Solids

Synthesis, isolation and application of a sila-ketenyl anion

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Influence of aerosol acidity and organic ligands on transition metal solubility and oxidative potential of fine particulate matter in urban environments

TiCl3-Mediated Reductive Cyclization of Tetrasubstituted Alkenes and Enol Esters Bearing a 2-Nitrophenyl Substituent

Co(III) carboxamide complexes as electrocatalysts for water splitting

A concept for the extraction of the most refractory elements at CERN-ISOLDE as carbonyl complex ions

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Oxidation of organic micropollutant surrogate functional groups with peracetic acid activated by aqueous Co(II), Cu(II), or Ag(I) and geopolymer-supported Co(II)

Chiral Cyclic Alkyl Amino Carbene (CAAC) Transition-Metal Complexes: Synthesis, Structural Analysis, and Evaluation in Asymmetric Catalysis

Stabilizing Unusual Oxidation States of Lanthanides in Molecular Complexes: Synthesis, Properties, and Reactivity

Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes

Rh-catalyzed C-H Bond Heteroarylation with Hypervalent Iodine Reagents and Pd-Catalyzed Tethered Functionalizations of Carbon-Carbon Multiple Bonds

Crystal Structures of AlCr2 and MoSi2: Same Structure Type vs. Different Bonding Pattern

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

Molecular Volcano Plots: Tools for Rationalizing and Predicting the Performance of Homogeneous Catalysts

Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Atomic Level Insights of Non-Noble Metal Catalysts for the Oxygen Evolution Reaction

The influence of chemical composition, aerosol acidity, and metal dissolution on the oxidative potential of fine particulate matter and redox potential of the lung lining fluid