Marcel Swart
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View article: A straightforward route to hexagonal-boron nitride fibers
A straightforward route to hexagonal-boron nitride fibers Open
Advanced fibers enable the fabrication of structures and composites for applications reliant on lightweight, oxidation resistant, mechanically strong, and electrically insulating materials, e.g. in all forms of land, air, and space transpo…
View article: Computational Exploration of Xe Dimers Inside Fullerene Cages
Computational Exploration of Xe Dimers Inside Fullerene Cages Open
A systematic analysis for the determination of the optimum fullerene cage for encapsulation of xenon dimers was carried out using density functional theory and activation strain analysis. Our calculations indicate that tubular-like fullere…
View article: Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds
Electrostatic Fields Induce Accelerated Proton Coupled Electron Transfer Rates in Chlorophyll Model Compounds Open
Chlorophyll-based pigments are crucial mediators of redox processes in photosynthesis, serving as the primary electron donors in photosystems I and II. Despite their structural similarities, these pigments exhibit a wide range of redox pot…
View article: Characterization of σ and π reaction channels in hydrogen atom transfer reactions
Characterization of σ and π reaction channels in hydrogen atom transfer reactions Open
C(sp3)-H bond activation mechanisms typically involve σ- and π-channel pathways, as characterized by FeOH (or FeOC) angles of ca. 180° and 120°, respectively. It is well known that the preference for either the σ- or π-channel d…
View article: Over 20000-fold activation of a S = 1 Nonheme Iron(IV)Oxo Complex for C-H bond cleavage Reaction in a Tris Imidazole methylamine (TMIMA) ligand backbone
Over 20000-fold activation of a S = 1 Nonheme Iron(IV)Oxo Complex for C-H bond cleavage Reaction in a Tris Imidazole methylamine (TMIMA) ligand backbone Open
Our recent findings discovered that the spin state is not the only factor for determining the reactivity of iron oxo complexes. To shed more light on this context, we introduced the closest biomimetic Imidazole as a ligand. We have prepare…
View article: Million-Fold Activation of C¬H Bonds by Fluorinated Non-heme FeIV=O Complexes via Second Sphere Equatorial Sub-stitution and Catalytic Epoxidation to Boot
Million-Fold Activation of C¬H Bonds by Fluorinated Non-heme FeIV=O Complexes via Second Sphere Equatorial Sub-stitution and Catalytic Epoxidation to Boot Open
FeIV=O units found in the active sites of nonheme iron oxygenases and related synthetic analogs are intriguing inter-mediates capable of performing challenging oxygenation reactions. The first crystal structure of such a crucial species in…
View article: Synthesis and Characterization of Copper Complexes Featuring a Redox-Active ONO Ligand in Three Molecular Oxidation States
Synthesis and Characterization of Copper Complexes Featuring a Redox-Active ONO Ligand in Three Molecular Oxidation States Open
In this research article, we report the synthesis, characterization, and reactivity of a family of Cu complexes bearing a tridentate iminosemiquinone ligand and ancillary amine ligands ((sqONO)CuII(L)n
View article: Characterization of Three Intermediates in an Unusual Copper-Dependent Enzyme
Characterization of Three Intermediates in an Unusual Copper-Dependent Enzyme Open
Three intermediates in the formylglycine-generating enzyme are characterized at the molecular level.
View article: Generation of [(N4Py)Fe(IV)═O]<sup>2+</sup> through Heterolytic O–O Bond Cleavage in [(N4Py)Fe(II)(OOH)]<sup>+</sup>
Generation of [(N4Py)Fe(IV)═O]<sup>2+</sup> through Heterolytic O–O Bond Cleavage in [(N4Py)Fe(II)(OOH)]<sup>+</sup> Open
High-valent Fe(IV) oxido species are important intermediates in the catalyzed oxidation of organic compounds by nonheme iron enzymes. These species can be generated in biomimetic model complexes directly using oxygen atom transfer oxidants…
View article: The Amsterdam Modeling Suite
The Amsterdam Modeling Suite Open
In this paper, we present the Amsterdam Modeling Suite (AMS), a comprehensive software platform designed to support advanced molecular and materials simulations across a wide range of chemical and physical systems. AMS integrates cutting-e…
View article: A Transient, Highly Reactive Fe(IV)═O Species Revealed Through the Interference by O<sub>2</sub> in the Activation of Organic Peracids by [(N4Py)Fe(II)]<sup>2+</sup>
A Transient, Highly Reactive Fe(IV)═O Species Revealed Through the Interference by O<sub>2</sub> in the Activation of Organic Peracids by [(N4Py)Fe(II)]<sup>2+</sup> Open
Biomimetic models of high-valent species relevant to those formed by the activation of O2 by nonheme iron enzymes are essential for understanding reactivity. In synthetic complexes, oxidants such as peroxides and peroxyacids rat…
View article: Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$
Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$ Open
The atomic radius as a fundamental chemical descriptor for the size of a chemical element is often used in physical chemistry. Many reference sets are available, based either on experiment or calculations. For example, Alvarez compiled a s…
View article: A 5,000-fold increase in the HAT reactivity of a nonheme Fe <sup>IV</sup> =O complex simply by replacing two pyridines of the pentadentate N4Py ligand with pyrazoles
A 5,000-fold increase in the HAT reactivity of a nonheme Fe <sup>IV</sup> =O complex simply by replacing two pyridines of the pentadentate N4Py ligand with pyrazoles Open
A pentadentate [N5] ligand (N2Py2Pz) based on the classic N4Py ( N,N -bis(2-pyridylmethyl)- N -bis(2-pyridyl)methylamine) framework has been synthesized by replacing the two pyridylmethyl arms with corresponding ( N -methyl)pyrazolylmethyl…
View article: Oscar-Kelly-2025
Oscar-Kelly-2025 Open
View article: Ligand driven heterolytic O–O bond cleavage in a non-haem phenolato-Fe(<scp>iii</scp>)–OOH complex to yield a formal Fe(<scp>v</scp>)O intermediate
Ligand driven heterolytic O–O bond cleavage in a non-haem phenolato-Fe(<span>iii</span>)–OOH complex to yield a formal Fe(<span>v</span>)O intermediate Open
Observation of phenoxyl radical coupled products confirm the generation of an Fe( v )O species by the heterolytic cleavage of the O–O bond of corresponding Fe( iii )–OOH species.
View article: Mimicking sMMOH chemistry: trapping the Sc <sup>3+</sup> -bound nonheme Fe <sup>III</sup> –O–O–Fe <sup>III</sup> adduct prior to its conversion into an Fe <sup>IV</sup> <sub>2</sub> (μ-O) <sub>2</sub> core
Mimicking sMMOH chemistry: trapping the Sc <sup>3+</sup> -bound nonheme Fe <sup>III</sup> –O–O–Fe <sup>III</sup> adduct prior to its conversion into an Fe <sup>IV</sup> <sub>2</sub> (μ-O) <sub>2</sub> core Open
The data in this paper represent the first documented evidence for Lewis-acid adduct formation to a 1,2-peroxodiferric species derived from the reaction of a diiron( ii ) complex with O 2 en route to its conversion into an Fe IV 2 (μ-O) 2 …
View article: Enhanced Proton-Coupled Electron-Transfer Reactivity by a Mononuclear Nickel(II) Hydroxide Radical Complex
Enhanced Proton-Coupled Electron-Transfer Reactivity by a Mononuclear Nickel(II) Hydroxide Radical Complex Open
The synthesis, characterization, and reactivity of a NiOH core bearing a tridentate redox-active ligand capable of reaching three molecular oxidation states is presented in this paper. The reduced complex [LNiOH]2- was character…
View article: Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity
Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity Open
Creating sustainable and stable semiconductors for energy conversion via catalysis, such as water splitting and carbon dioxide reduction, is a major challenge in modern materials chemistry, propelled by the limited and dwindling reserves o…
View article: Cu-Promoted <i>ipso</i>-Hydroxylation of sp<sup>2</sup> Bonds with Concomitant Aromatic 1,2-Rearrangement Involving a Cu-oxyl-hydroxo Species
Cu-Promoted <i>ipso</i>-Hydroxylation of sp<sup>2</sup> Bonds with Concomitant Aromatic 1,2-Rearrangement Involving a Cu-oxyl-hydroxo Species Open
Herein, we report the first example of Cu-promoted β ipso-hydroxylation of substituted benzophenones using a bidentate directing group (DG) and H2O2 as an oxidant. In addition to the new C-O bond formed, the
View article: Front Cover: Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C<sub>36</sub> (Chem. Eur. J. 58/2024)
Front Cover: Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C<sub>36</sub> (Chem. Eur. J. 58/2024) Open
View article: Copper‐Catalysed Synthesis of (<i>E</i>)‐Allylic Organophosphorus Derivatives: A Low Toxic, Mild, Economical, and Ligand‐Free Method
Copper‐Catalysed Synthesis of (<i>E</i>)‐Allylic Organophosphorus Derivatives: A Low Toxic, Mild, Economical, and Ligand‐Free Method Open
Organophosphorus compounds are fundamental for the chemical industry due to their broad applications across multiple sectors, including pharmaceuticals, agrochemicals, and materials science. Despite their high importance, the sustainable a…
View article: Role of non-redox innocent ligand units in the oxidation of alcohols with H2O2 catalyzed by μ-oxido-diiron(III) bis-phenolato polypyridyl complexes
Role of non-redox innocent ligand units in the oxidation of alcohols with H2O2 catalyzed by μ-oxido-diiron(III) bis-phenolato polypyridyl complexes Open
Redox non-innocent ligands hold the potential to expand the redox chemistry and activity of transition metal catalysts. The impact of the additional redox chemistry of phenol ligands in oxidation catalysis is explored here in the complex μ…
View article: A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory Open
A set of five compounds containing peroxo, superoxo or bis-μ-oxo moieties has been studied in the gas phase using CCSD(T)/aug-cc-pVQZ, also in combination with Goodson’s continued fraction approach. The corresponding analytical frequencies…
View article: Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C<sub>36</sub>
Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C<sub>36</sub> Open
Understanding the exohedral reactivity of metallofullerenes is crucial for its application in various fields. By systematically controlling the trapped species inside the fullerene its reactivity can be tamed. In this work we report the pr…
View article: A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory Open
A set of five compounds containing peroxo, superoxo or bis-mu-oxo moieties has been studied in the gas phase using CCSD(T)/aug-cc-pVQZ, also in combination with Goodson’s continued fraction approach. The corresponding analytical frequencie…
View article: A benchmark study of dioxygen complexes based on coupled cluster and density functional theory
A benchmark study of dioxygen complexes based on coupled cluster and density functional theory Open
A set of five compounds containing peroxo, superoxo or bis-mu-oxo moieties has been studied in the gas phase using CCSD(T)/aug-cc-pVQZ, also in combination with Goodson’s continued fraction approach. The corresponding analytical frequencie…
View article: PatrickCrossland-2024
PatrickCrossland-2024 Open
View article: Tuning the Thermochemistry and Reactivity of a Series of Cu-Based 4H<sup>+</sup>/4e<sup>–</sup> Electron-Coupled-Proton Buffers
Tuning the Thermochemistry and Reactivity of a Series of Cu-Based 4H<sup>+</sup>/4e<sup>–</sup> Electron-Coupled-Proton Buffers Open
Electron-coupled-proton buffers (ECPBs) store and deliver protons and electrons in a reversible fashion. We have recently reported an ECPB based on Cu and a redox-active ligand that promoted 4H+/4e- reversible transfo…
View article: Copper-catalyzed_hydrophosphorylation_of_allenamides
Copper-catalyzed_hydrophosphorylation_of_allenamides Open
View article: Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy
Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy Open
Current approaches to evaluate molecular complexity use algorithmic complexity, rooted in computer science, and thus are not experimentally measurable. Directly evaluating molecular complexity could be used to study directed vs undirected …