Ruben Van Lommel

Ruben Van Lommel
KU Leuven | ku leuven · Department of Chemistry

PhD in Chemistry

About

21
Publications
1,241
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111
Citations
Citations since 2016
21 Research Items
110 Citations
2016201720182019202020212022010203040
2016201720182019202020212022010203040
2016201720182019202020212022010203040
2016201720182019202020212022010203040

Publications

Publications (21)
Preprint
Full-text available
The sulfur-fluorine partnership occupies a privileged position in fluorine chemistry given the functional versatility that it imparts to organic structures. Despite this, available methodologies to forge S–F bonds are limited compared to C–F bond formation. Here, we describe a synthetic protocol that selectively enables the oxidative halogenation o...
Article
1,3‐dipolar cycloadditions are the preferred method to generate five‐membered heterocyclic rings. Surprisingly, cycloadditions based on acyl‐isocyanide ylides have remained underexplored by the chemical community. Acyl‐isocyanide ylides readily react with dipolarophiles, such as substituted alkenes, to yield Δ1‐pyrroline derivatives. As an explanat...
Article
Spectroscopic and computational examination of a homologous series of rhodium(I) pybox carbonyl complexes has revealed a correlation between the conformation of the flanking aryl‐substituted oxazoline donors and the carbonyl stretching frequency. This relationship is also observed experimentally for octahedral rhodium(III) and ruthenium(II) variant...
Article
Full-text available
Non-covalent π-π stacking interactions often play a key role in the stability of the secondary and tertiary structures of peptides and proteins, respectively, and can be a means of ensuring the binding of ligands within protein and enzyme binding sites. It is generally accepted that minor structural changes to the aromatic ring, such as substitutio...
Article
Full-text available
Correction for ‘SuFEx-enabled, chemoselective synthesis of triflates, triflamides and triflimidates’ by Bing-Yu Li et al. , Chem. Sci. , 2022, 13 , 2270–2279, DOI: 10.1039/D1SC06267K.
Article
Full-text available
Sulfur(vi) Fluoride Exchange (SuFEx) chemistry has emerged as a next-generation click reaction, designed to assemble functional molecules quickly and modularly. Here, we report the ex situ generation of trifluoromethanesulfonyl fluoride (CF3SO2F) gas in a two chamber system, and its use as a new SuFEx handle to efficiently synthesize triflates and...
Preprint
Full-text available
Sulfur(VI) Fluoride Exchange (SuFEx) chemistry has emerged as a next-generation click reaction, designed to assemble functional molecules quickly and modularly. Here, we report the ex situ generation of trifluoromethanesulfonyl fluoride (CF3SO2F) gas in a two chamber system, and its use as a new SuFEx handle to efficiently synthesize triflates and...
Preprint
Sulfur(VI) Fluoride Exchange (SuFEx) chemistry has emerged as a next-generation click reaction, designed to assemble functional molecules quickly and modularly. Here, we report the ex situ generation of trifluoromethanesulfonyl fluoride (CF3SO2F) gas in a two chamber system, and its use as a new SuFEx handle to efficiently synthesize triflates and...
Article
Full-text available
Supramolecular gels form a class of soft materials that has been heavily explored by the chemical community in the past 20 years. While a multitude of experimental techniques has demonstrated its usefulness when characterizing these materials, the potential value of computational techniques has received much less attention. This review aims to prov...
Article
Full-text available
The halolactonization reaction is one of the most common electrophilic addition reactions to alkenes. The mechanism is generally viewed as a two-step pathway, which involves the formation of an ionic intermediate, in most cases a haliranium ion. Recently, an alternative concerted mechanism was proposed, in which the nucleophile of the reaction play...
Article
Full-text available
Non-covalent interactions involving aromatic rings play a central role in many areas of modern chemistry. In medicinal and bioorganic chemistry, the intermolecular interactions between the aromatic side chains of amino...
Article
The stereoselective reduction of carbonyls is of key importance in the total synthesis of natural products and in medicinal chemistry. Nevertheless, models for rationalizing the stereoselectivity of the hydride reductions of cyclobutanones towards cyclobutanols are largely lacking, unlike cyclohexanone reductions. In order to elucidate the factors...
Article
Full-text available
Whilst the field of supramolecular gels is rapidly moving towards complex materials and applications, their design is still an effortful and laborious trial-and-error process. Herein, we introduce four new descriptors that can be derived from all-atom molecular dynamics simulations and which are able to predict supramolecular gelation in both water...
Article
Invited for this month's cover is the Quantum Chemistry group (ALGC) of the Free University of Brussels (VUB) in collaboration with the Molecular Design and Synthesis (MolDesignS) group of the KU Leuven. The image shows how a variety of computational techniques, such as density functional theory, molecular dynamics, and the noncovalent interaction...
Article
The cover picture shows the clustering of bis‐urea‐based hydrogelator molecules as the reflection in a camera lens. A combination of computational techniques, such as density functional theory, molecular dynamics and the noncovalent interaction index, is used to virtually zoom in on the self‐assembly behavior of these molecules. This integrated app...
Article
The current approach to design low molecular weight gelators relies on a laborious trial‐and‐error process, mainly due to the lack of an accurate description of the non‐covalent interactions crucial for supramolecular gelation. In this work, we report a multiscale bottom‐up approach composed of several computational techniques to unravel the key in...
Article
Full-text available
The performance of density functionals and wavefunction methods for describing the thermodynamics and kinetics of hydride reductions of 2‐substituted cyclohexanones has been evaluated for the first time. A variety of exchange correlation functionals ranging from generalized gradient approximations to double hybrids have been tested and their perfor...
Article
The use of a new class of unsymmetrical cinchona alkaloid‐based, phthalazine‐bridged organocatalysts enabled the highly enantioselective dichlorination of unfunctionalized alkenes. In combination with the electrophilic chlorinating agent 1,3‐dichloro‐5,5‐dimethylhydantoin (DCDMH) and TES‐Cl as source of nucleophilic chloride, 1‐aryl‐2‐alkyl alkenes...
Article
The use of a new class of unsymmetrical cinchona alkaloid‐based, phthalazine‐bridged organocatalysts enabled the highly enantioselective dichlorination of unfunctionalized alkenes. In combination with the electrophilic chlorinating agent 1,3‐dichloro‐5,5‐dimethylhydantoin (DCDMH) and TES‐Cl as source of nucleophilic chloride, 1‐aryl‐2‐alkyl alkenes...
Article
The solvent and autocatalytic effects of the electrophilic aromatic chlorination of benzene are studied using a combined approach of static calculations and ab initio metadynamics simulations. Different possible reaction pathways are investigated and the influence of the solvent (CCl4, acetonitrile and acetic acid) is thoroughly assessed. Our resul...

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