A platinum(ii) metallonitrene with a triplet ground state
J Sun, J Abbenseth, H Verplancke, M Diefenbach… - Nature Chemistry, 2020 - nature.com
Metallonitrenes (M–N) are complexes with a subvalent atomic nitrogen ligand that have
been proposed as key reactive intermediates in nitrogen atom transfer reactions. However …
been proposed as key reactive intermediates in nitrogen atom transfer reactions. However …
Automated construction and optimization combined with machine learning to generate Pt (II) methane C–H activation transition states
Quantum–mechanical transition states can aid in the identification of promising catalysts for
methane C–H activation and functionalization. However, only a limited amount of the vast …
methane C–H activation and functionalization. However, only a limited amount of the vast …
N− H bond formation at a diiron bridging nitride
Despite their connection to ammonia synthesis, little is known about the ability of iron‐
bound, bridging nitrides to form N− H bonds. Herein we report a linear diiron bridging nitride …
bound, bridging nitrides to form N− H bonds. Herein we report a linear diiron bridging nitride …
Intramolecular C–H Functionalization Followed by a [2σ + 2π] Addition via an Intermediate Nickel–Nitridyl Complex
Irradiation of a disphenoidal Ni (II) azido complex,[Cz t Bu (Pyr i Pr) 2NiN3](1), revealed an
unprecedented nickel complex,[Cz t Bu (Pyr i Pr)(NH2–Pyr i Pr)](2), in> 90% isolated yield …
unprecedented nickel complex,[Cz t Bu (Pyr i Pr)(NH2–Pyr i Pr)](2), in> 90% isolated yield …
Another Torture Track for Quantum Chemistry: Reinvestigation of the Benzaldehyde Amidation by Nitrogen‐Atom Transfer from Platinum (II) and Palladium (II) …
H Verplancke, M Diefenbach, JN Lienert… - Israel Journal of …, 2023 - Wiley Online Library
We showcase here a dramatic failure of CCSD (T) theory that originates from the
pronounced multi‐reference character of a key intermediate formed in the benzaldehyde …
pronounced multi‐reference character of a key intermediate formed in the benzaldehyde …
Density functional study of methane activation by frustrated Lewis pairs with group 13 trihalides and group 15 pentahalides and a machine learning analysis of their …
Frustrated Lewis pairs (FLP) are an important advancement in metal-free catalysis. FLPs
activate a variety of small molecules, notably dihydrogen. Methane activation, however, has …
activate a variety of small molecules, notably dihydrogen. Methane activation, however, has …
DFT and TDDFT study of the reaction pathway for double intramolecular C–H activation and functionalization by iron, cobalt, and nickel–nitridyl complexes
Previous work was successful in synthesizing a nickel amine,[Cz t Bu (Pyr i Pr)(NH2–Pyr i
Pr)], by double C–H activation and functionalization via irradiating a disphenoidal Ni (II) …
Pr)], by double C–H activation and functionalization via irradiating a disphenoidal Ni (II) …
Effect of Appended S-Block Metal Ion Crown Ethers on Redox Properties and Catalytic Activity of Mn–Nitride Schiff Base Complexes: Methane Activation
Using density functional theory (DFT), the effects of appended s-block metal ion crown
ethers upon the redox properties of the following nitridomanganese (V) salen complexes …
ethers upon the redox properties of the following nitridomanganese (V) salen complexes …
C–H Activation of Methane by Nickel–Methoxide Complexes: A Density Functional Theory Study
Density functional theory is used to analyze methane C–H activation by neutral and cationic
nickel–methoxide complexes. This research seeks to identify strategies to reduce high …
nickel–methoxide complexes. This research seeks to identify strategies to reduce high …
Map** the Basicity of Selected 3d and 4d Metal Nitrides: A DFT Study
Nitride complexes have been invoked as catalysts and intermediates in a wide variety of
transformations and are noted for their tunable acid/base properties. A density functional …
transformations and are noted for their tunable acid/base properties. A density functional …