Research Wouter Herrebout

Abstract

Catalysis is a key interdisciplinary technology in the chemical industry, and certainly one of the scientific disciplines with the largest societal impact. The research mission of the CASCH consortium is to contribute to sustainable development by addressing the challenges of reducing CO2 emissions, overcoming the dependence on fossil carbon feedstock and natural resource scarcity through development of new catalytic methods. The consortium spans a multidisciplinary expertise to develop and understand catalysis for challenging transformations and aims to develop more sustainable organic chemistry, mainly from prevalent but unreactive functional groups. As resources for making organic molecules renewable building blocks will be a focus area, but also petrochemicals will be studied. Complementary expertise on the development of new catalysts (synthesis and characterization) is brought together with organic synthesis know-how in one Centre of Excellence. The focus will be on the replacement or minimization of the use of critical raw materials by replacing noble metals by more abundant transition metals as active catalytic elements. The types of catalysis to be explored comprise the two major classes, i.e. heterogeneous and homogeneous catalysis. Besides thermal catalysis also recent emerging activation techniques such as photocatalysis and electrocatalysis are developed. Photoredox and electrocatalysis have come to the forefront in organic chemistry as a revival of radical chemistry, fully exploiting renewable energy for the activation of small molecules. Innovative heterogeneous photocatalysts have the advantage of being easily recyclable and thus allowing continuous production which the typically used homogeneous catalyst do not (easily) allow. Electrosynthesis is an ultimate method for performing redox chemistry: oxidation and reduction requires no extra reagents, only electrons, hence the generated waste is greatly reduced. Electrocatalytic reactions require new electrode materials for both direct and indirect (via mediators) electrochemical routes which are developed by the consortium. A particular area of attention is the development of a new type of heterogeneous catalysts, i.e single atom catalysts (SACs), combining the advantages of heterogeneous (recyclability, robustness, cost, activity and productivity) and homogeneous (product versatility, tunability of the geometry and electronic properties of the active metal, reactants complexity) catalysis.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Breugelmans Tom
• Co-promoter: Cambré Sofie
• Co-promoter: Cool Pegie
• Co-promoter: Herrebout Wouter
• Co-promoter: Van Doorslaer Sabine

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

Chiral materials play a pivotal role across diverse domains, spanning electronic devices, pharmaceutical sciences, and enantioselective synthesis. Chiroptical spectroscopy allows for exploring their optical characteristics through the interaction with circularly polarized light, but often suffers from low signal intensities. Extremely interesting in this perspective are single-walled carbon nanotubes (SWCNTs), that possess a chiral structure that can be extended up to macroscopic lengths (typically microns) while maintaining a nanoscale diameter. Recent progress in sorting of SWCNT enantiomers raises the question how the chiral structure of the SWCNT can be exploited to create new functionalities. With narrow-band emission in the range of the biological transmission windows, a one-dimensional structure with high photochemical stability and all atoms at their surface, SWCNTs show promise as ultrasensitive sensors for detecting enantiomers in biological systems. This study is a fundamental research project funded by the FWO.

Researcher(s)

• Promoter: Cambré Sofie
• Co-promoter: Herrebout Wouter

Research team(s)

• Theory and Spectroscopy of Molecules and Materials (TSM²)

Project website

Project type(s)

• Research Project

Abstract

CalcUA stimulates the use of scientific and technical computing by providing access to state-of-the art computer hardware infrastructure. It shares knowledge, expertise, and training on the efficient use of this hardware in combination with the best available algorithms. It makes it possible to solve largescale scientific problems in a distributed way. In this way users will take advantage of the latest possibilities of scientific and technical computing in their research and R&D. It creates an environment for the exchange of ideas and expertise on large-scale simulation and the processing of large sets of data and related scientific problems. It is part of the Flemish Supercomputer Centre, which provides part of the funding for the personnel and hardware. Funding as a core facility will create a multiplier effect at UAntwerpen by investing in training, community building and the creation of new applications and externally funded joint projects between research groups, CalcUA, and local industry at the national and international level.

Researcher(s)

• Promoter: Vanroose Wim
• Co-promoter: Becuwe Stefan
• Co-promoter: De Winter Hans
• Co-promoter: Herrebout Wouter
• Co-promoter: Latré Steven

Research team(s)

• Applied mathematics

Project type(s)

• Research Project

Abstract

Catalysis is a key technology to achieve more efficient and greener organic synthesis. Complementary expertise on the development of new (homogenous and heterogeneous) catalysts (redox, photo and electrocatalysis) will be brought together with organic synthesis know-how in one center. Through collaboration of 5 research teams spanning two different faculties of the University of Antwerp a unique basis for innovative research, tackling challenging transformations in organic chemistry, is created. Cleavage and functionalization of strong bonds (carbon-nitrogen, carbon-oxygen, carbon-hydrogen and carbon-carbon bonds) in (small) organic molecules will be the target of the research activities of the consortium. The substrates will include petrochemical, biorenewable or waste compounds (e.g. CO2). The consortium combines advanced spectroscopy (including UV-vis, (in-situ) IR, multi-frequency EPR and NMR, circularly polarized and conventional Raman), sorption and quantum-chemical and molecular modeling techniques which will allow for fundamental insight in the active site of the catalyst and the reaction mechanism, providing a tool for rational catalyst/reaction development. Through shaping of the novel catalysts (e.g. indirect 3D printing) and evaluation in flow, effects of mass transport and sorption are evaluated revealing their industrial potential.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Breugelmans Tom
• Co-promoter: Cool Pegie
• Co-promoter: Herrebout Wouter
• Co-promoter: Meynen Vera
• Co-promoter: Van Doorslaer Sabine

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

Non-tuberculous mycobacteria, such as Mycobacterium avium complex (MAC) and Mycobacterium abscessus, cause lung diseases resembling TB, mainly in immune-compromised patients or patients suffering from other lung diseases (e.g. cystic fibrosis). The incidence and prevalence of lung diseases caused by NTM are increasing worldwide. Importantly, in the US and Japan, as well as in other areas of the world where TB has declined, NTM disease is already at least three times more prevalent than TB. Treatment of NTM diseases relies on antibiotic combinations, however the drugs active against NTM are rather few and mainly different than those active against TB. These NTM treatments for the most common species (MAC and M. abscessus) are much less active than the current anti-TB regimen is for TB treatment. It is often necessary to administer antibiotic combinations for at least 12-24 months. The long and complex drug regimen that is currently recommended as a treatment against NTM-caused diseases carries the risk of inducing resistance in NTM. Several studies have already shown the existence and emergence of multidrug resistant NTM. The overall objective of RESPIRI-NTM is to find new drug candidates as potential components of a new, more efficient combination drug regimen against NTM that is less prone to resistance and allows shortening of treatment duration for NTM and multidrug-resistant NTM. Such a drug combination will synergistically target the energy metabolism of NTM or complementary targets. To achieve this, we will advance recently discovered inhibitors of the mycobacterial respiratory pathway. In addition, we will perform a novel, phenotypic screen in order to identify novel targets in NTM. Finally, we will also target host-factors that are essential for the intracellular survival of NTM. Together, we present a comprehensive plan to find novel strategies to combat non-tuberculous mycobacteria, shorten treatment time and reduce chances of drug resistance.

Researcher(s)

• Promoter: Augustyns Koen
• Co-promoter: De Winter Hans
• Co-promoter: Herrebout Wouter
• Co-promoter: Maes Bert
• Co-promoter: Van Der Veken Pieter

Research team(s)

• Medicinal Chemistry (UAMC)

Project type(s)

• Research Project

Abstract

Despite recent progress in biomedical research, Mycobacterium tuberculosis (Mtb), the causative agent of tuberculosis (TB), is still the world's leading infectious disease killer worldwide. Treatment options are limited, and expensive, recommended medicines are not always available in many countries, and patients experience many adverse effects from the drugs. Thus, there is an acute need for the development of a novel combination regimen with an indication for effective, shorter, and safer treatment of all forms of TB. The overall objective of RESPIRI-TB is to find new drug candidates as potential components of a new, more efficient combination drug regimen against TB that is less prone to resistance and allows shortening of treatment duration for TB, and multidrug-resistant TB. Such a drug combination will synergistically target the energy metabolism of Mtb or complementary targets. To achieve this, we will advance recently discovered inhibitors of the Mtb respiratory pathway. In addition, we will target the Mtb specific molecular mechanism that reduces reactive oxygen species in the cell.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Herrebout Wouter

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Herrebout Wouter
• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter

Research team(s)

• Theory and Spectroscopy of Molecules and Materials (TSM²)
• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

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Researcher(s)

• Promoter: Herrebout Wouter
• Fellow: Bogaerts Jonathan

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

The advancements made in the last two decades in experimental and computational vibrational circular dichroism (VCD) spectroscopy, the differential absorption of left and right circularly polarized light during a vibrational transition, have established the technique as the most versatile method available today for determining the absolute configuration (AC) of chiral molecules. The connection between the AC of a chiral molecule and its experimental VCD spectrum is established through matching a quantum chemical prediction of the VCD spectrum for a given configuration with the experimental spectrum. Unfortunately, because many substances do not dissolve in desirable concentration or aggregate in apolar solvents, and because spectra of solutions in a polar solvent have to be used instead, the limits of VCD are reached when studying molecules with multiple conformers capable of forming strong intermolecular interactions. To overcome these limitations, and to develop a more robust approach that can be used to quantitatively address the influence of solvent molecules on the IR and VCD spectra of solute molecules, we aim at developing an innovative and ground-breaking integrated on-the-fly combined quantum and molecular mechanical QM/MM hybrid approach that allows the internal dynamics due to conformational changes in the solute and due to the displacements of the nearby solvent molecules on the spectral properties to be accounted for explicitly.

Researcher(s)

• Promoter: Herrebout Wouter
• Fellow: Vermeyen Tom

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

In 2003, an FWO project of W. Herrebout (Molecular Spectroscopy) and P. Bultinck (Ghent Quantum Chemistry Group, Ghent University) led to the purchase of a Bruker PMA37 module. The module was connected to an existing Bruker IFS66v FTIR spectrometer purchased in 1998. Apart from standard infrared spectra, the combination of an FTIR research spectrometer and a dedicated PMA37 polarisation accessory allowed to obtain vibrational circular dichroism (VCD) spectra, in which small differences in absorbance of left and right circularly polarised IR light by a chiral sample are detected. Continuous maintenance of the FTIR instrument, including updates of the dedicated PC in 2003 and 2011, and tedious re-alignment of the optical bench of the VCD accessory by the local PI at regular intervals, allowed the set-up to be used for research and fee-for-service activities on an almost continuous basis up to 2019. In June 2019, electronic problems with the acquisition card controling the optical bench of the Bruker IFS66v FTIR spectrometer was detected. Discussions with E. Huys, FTIR service engineer at Bruker Belgium, and the engineers responsible at the Bruker Optics headquarters in Ettlingen (Germany) finally led to the conclusion that due to the out-dated electronics used in the FTIR spectrometer, the current set-up could no longer be supported. Moreover, taking into account further developments of the VCD module, including amongst others, the use of a more recent piezoelectric modulator working at a significantly higher frequency (42 kHz in the more recent PMA50 vs. 37 kHz in the older PMA37), and the use of more developed acquisition cards and electronics replacing the existing lock-in amplifier currently used in the PMA37 module, the existing module unfortunately could not be coupled to the Vertex or Inventio-R FTIR spectrometers currently supplied by Bruker Optics. To allow the research lines involving vibrational circular dichroism to be further developed, and to ensure the existing local and international fee-for-service activities employing VCD, in the current proposal, financial support allowing the replacement of the current set-up is requested.

Researcher(s)

• Promoter: Herrebout Wouter
• Co-promoter: Johannessen Christian

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Molecular hydrogen (H2) is an indispensable reactant in modern chemistry, used in many industrial processes for both commodity and fine chemicals synthesis. Unfortunately, the most widely spread production method of hydrogen (reforming of methane) is unsustainable due to the generation of carbon dioxide and moreover on a longer term not guaranteed because of the depletion of fossil feedstocks. Fortunately, many alternative solutions for (large scale) sustainable hydrogen production are technically far advanced, such as electrolysis. However, due to the issues related to the safe handling and storage of hydrogen, its use immediately after production (in situ generation and consumption) is the ideal approach for reactions using hydrogen as a reductant in the chemical industry. This ideally requires production and consumption of hydrogen in the same reaction vessel based on donor molecules which do not produce organic by-products. Thermochemical in situ water splitting combined with subsequent reduction reactions consuming hydrogen is a very attractive approach due to the practically unlimited availability of water and its very benign profile as a solvent (low cost, no environmental impact, non-toxic, non-flammable). However current (catalytic) methods for thermochemical water splitting are performed in gas phase and require very high temperatures (above 600 °C) and therefore are both extremely energy-demanding and incompatible with most organic molecules (these are not stable at these temperatures). The major objective of this project is therefore to develop thermochemical water splitting combined with immediate consumption of the generated hydrogen in a subsequent reduction (hydrogenation/hydrogenolysis) reaction at lower temperatures (200-300 °C) in liquid high temperature and pressure water (HTPW). At these temperatures, the properties of water remarkably change, providing much better solubility of organic substrates – often an issue for application of water in organic synthesis. Development of new synthetic methods for sustainable reduction reactions (nitro group reduction, hydrodeamination, hydrodehydroxylation) of both petrochemical and renewable feedstocks in HTPW are scheduled in which hydrogen gas will be generated in situ and consumed in the same reaction vessel. Several thermochemical systems for hydrogen gas generation will be evaluated, making use of both homogeneous and heterogeneous catalysts to bring down the required temperatures. The combined hydrogen production/reduction process will be optimized by variation of numerous parameters (temperature, pressure, concentration, catalysts and their loading, catalytic additives for the H2 generation). Due to the multiple (not independent) parameters which need to be varied, a "Design of Experiments (DoE)" approach will be used rather than the "vary one parameter at a time". Furthermore, design and optimization of all above-mentioned synthesis routes require a detailed insight into the reaction mechanisms on a molecular level. Therefore the mechanism of both the non-metal catalyzed reduction reactions and metal catalyzed hydrogen gas production will be studied with various experimental (spectroscopic) and computational techniques. In addition, for reactions relying on heterogeneous catalysis, thorough characterization of the catalyst's structural features by various techniques (e.g. XRD, UV-DR, Raman spectroscopy) will be undertaken.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Cool Pegie
• Co-promoter: Herrebout Wouter
• Co-promoter: Van Doorslaer Sabine

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

The advancements made in the last two decades in experimental and computational vibrational circular dichroism (VCD) spectroscopy, the differential absorption of left and right circularly polarized light during a vibrational transition, have established the technique as the most versatile method available today for determining the absolute configuration (AC) of chiral molecules. The connection between the AC of a chiral molecule and its experimental VCD spectrum is established through matching a quantum chemical prediction of the VCD spectrum for a given configuration with the experimental spectrum. Unfortunately, because many substances do not dissolve in desirable concentration or aggregate in apolar solvents, and because spectra of solutions in a polar solvent have to be used instead, the limits of VCD are reached when studying molecules with multiple conformers capable of forming strong intermolecular interactions. To overcome these limitations, and to develop a more robust approach that can be used to quantitatively address the influence of solvent molecules on the IR and VCD spectra of solute molecules, we aim at developing an innovative and ground-breaking integrated on-the-fly combined quantum and molecular mechanical QM/MM hybrid approach that allows the internal dynamics due to conformational changes in the solute and due to the displacements of the nearby solvent molecules on the spectral properties to be accounted for explicitly.

Researcher(s)

• Promoter: Herrebout Wouter
• Co-promoter: Bultinck Patrick
• Fellow: Vermeyen Tom

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

The core idea of this project is the cleavage of ureas via reaction with oxygen and nitrogen nucleophiles. The main scientific challenge is to make this thermodynamically unfavorable transformation possible under mild reaction conditions through the application of so called Directing Groups (DG) and transition metal catalysis with a cheap, abundant and non-toxic base metal. The project will make an impact on sustainable chemistry.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Herrebout Wouter

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

Experimental data on the formation, the relative stability and the three dimensional structure of and the structural competition between C-I..X halogen and C-H..X hydrogen bonded complexes is obtained by infrared and Raman measurements of cryogenic solutions, i.e. solutions in liquid argon (88-128 K), krypton (119-169 K) and xenon (168-221 K), and of solid rare gas matrices. The research involves a systematic study of the complexes of the combined halogen/hydrogen donors CHF2I, CF3CFHI, CF2HCF2I, (CF3)2CFHI, and trans-C2HF2I with typical O, N, S and P containing acceptor molecules.

Researcher(s)

• Promoter: Herrebout Wouter
• Fellow: Geboes Yannick

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

This project represents a research contract awarded by the University of Antwerp. The supervisor provides the Antwerp University research mentioned in the title of the project under the conditions stipulated by the university.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Abbaspour Tehrani Kourosch
• Co-promoter: Bogaerts Annemie
• Co-promoter: Cool Pegie
• Co-promoter: Herrebout Wouter
• Co-promoter: Johannessen Christian
• Co-promoter: Meynen Vera
• Co-promoter: Tavernier Serge
• Co-promoter: Vande Velde Christophe
• Fellow: Sergueev Serguei

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

The goal of this research project is to collect experimental data on the effect of crowded environments on the structure of proteins by means of two innovative spectroscopic techniques, Raman optical activity (ROA) and vibrational circular dichroism (VCD). This experimental data will be compared to theoretical predictions of the effect, after which a conclusion about the nature and the importance of the influence of the crowding effect on the behavior of proteins in cellular environments can be drawn.

Researcher(s)

• Promoter: Johannessen Christian
• Co-promoter: Herrebout Wouter
• Fellow: Van de Vondel Evelien

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

This project represents a formal research agreement between UA and on the other hand the Hercules Foundation. UA provides the Hercules Foundation research results mentioned in the title of the project under the conditions as stipulated in this contract.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Abbaspour Tehrani Kourosch
• Co-promoter: Augustyns Koen
• Co-promoter: Herrebout Wouter
• Co-promoter: Pieters Luc
• Co-promoter: Tavernier Serge
• Co-promoter: Van Der Veken Pieter

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

Experimental data on the formation, the relative stability and the three dimensional structure of and the structural competition between C-I..X halogen and C-H..X hydrogen bonded complexes is obtained by infrared and Raman measurements of cryogenic solutions, i.e. solutions in liquid argon (88-128 K), krypton (119-169 K) and xenon (168-221 K), and of solid rare gas matrices. The research involves a systematic study of the complexes of the combined halogen/hydrogen donors CHF2I, CF3CFHI, CF2HCF2I, (CF3)2CFHI, and trans-C2HF2I with typical O, N, S and P containing acceptor molecules.

Researcher(s)

• Promoter: Herrebout Wouter
• Fellow: Geboes Yannick

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Experimental information on the spectroscopic, geometric and energetic properties of N-H...π hydrogen bonded complexes is obtained, by studying the infrared and Raman spectra of mixed solutions in liquid krypton and liquid xenon. These complexes consist of pyrrole, 2-methyl pyrrole and 2,5-dimethyl pyrrole with benzene and benzene derivates including toluene, xylene, mesitylene and fluorobenzene. The experimental data are supported by ab initio calculations, Monte Carlo simulations and Molecular Dynamics calculations. The ultimate goal of the project is the development of a model that can be used to rationalise and to reliably predict the properties of weakly bound molecular complexes hold together by N-H...π interactions.

Researcher(s)

• Promoter: Herrebout Wouter
• Fellow: De Beuckeleer Liene

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

This project represents a research agreement between the UA and on the onther hand IWT. UA provides IWT research results mentioned in the title of the project under the conditions as stipulated in this contract.

Researcher(s)

• Promoter: Johannessen Christian
• Co-promoter: Herrebout Wouter
• Fellow: Nagels Nick

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

In the framework of this research project new aerobic Cu- and Fe-catalyzed oxidation reactions will be developed which allow transformation of aryl(heteroaryl)- and bis(heteroaryl)methanes/alkanes into the corresponding ketones and alcohols. The oxidation methods aim at a high atom efficiency, a low E-factor and are based on cheap base metals.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Abbaspour Tehrani Kourosch
• Co-promoter: Herrebout Wouter

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

In our research we will investigate two recent, complementary biophysical approaches, 'native' ion mobility/mass spectrometry (IM-MS) and Vibrational Optical Activity (VOA), to investigate structure and dynamics of proteins of biomedical interest. Specifically we will benchmark these techniques against well-studied protein systems, and apply them to probe changes in the conformational and assembly space of globins and oligopeptidases.

Researcher(s)

• Promoter: Sobott Frank
• Co-promoter: Dewilde Sylvia
• Co-promoter: Herrebout Wouter
• Co-promoter: Lambeir Anne-Marie

Research team(s)

Project type(s)

• Research Project

Abstract

CHEM21 is a project that will develop a broad based portfolio of sustainable technologies for green chemical intermediate manufacture aimed at the pharmaceutical industry. Initially working with the EFPIA members the collaborators of CHEM21 will analyse a number of projects that are in development to decide which the priorities are for technology development.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Abbaspour Tehrani Kourosch
• Co-promoter: Herrebout Wouter

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

Experimental data on the formation, the relative stability and the three dimensional structure of and the structural competition between C-I..X halogen and C-H..X hydrogen bonded complexes is obtained by infrared and Raman measurements of cryogenic solutions, i.e. solutions in liquid argon (88-128 K), krypton (119-169 K) and xenon (168-221 K), and of solid rare gas matrices. The research involves a systematic study of the complexes of the combined halogen/hydrogen donors CHF2I, CF3CFHI, CF2HCF2I, (CF3)2CFHI, and trans-C2HF2I with typical O, N, S and P containing acceptor molecules.

Researcher(s)

• Promoter: Herrebout Wouter
• Fellow: Geboes Yannick

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Experimental information on the spectroscopic, geometric and energetic properties of N-H...π hydrogen bonded complexes is obtained, by studying the infrared and Raman spectra of mixed solutions in liquid krypton and liquid xenon. These complexes consist of pyrrole, 2-methyl pyrrole and 2,5-dimethyl pyrrole with benzene and benzene derivates including toluene, xylene, mesitylene and fluorobenzene. The experimental data are supported by ab initio calculations, Monte Carlo simulations and Molecular Dynamics calculations. The ultimate goal of the project is the development of a model that can be used to rationalise and to reliably predict the properties of weakly bound molecular complexes hold together by N-H...π interactions.

Researcher(s)

• Promoter: Herrebout Wouter
• Fellow: De Beuckeleer Liene

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

In the current project, new developments in the field of VCD spectroscopy are initiated by combining the first second generation ChiralIR-2X in Europe with matrix-isolation setups, and by expanding the theoretical methods used to reliably predict VCD spectra and to assign the absolute configuration of the chiral molecules studied.

Researcher(s)

• Promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

The planned start-up of the "Antwerp ¿ Ghent ¿ BioTools European Centre on Vibrational Optical Activity" is the subject of mutual non-disclosure agreements between BioTools and the participating Flemish Universities. Sending information about the Centre to 3rd parties should not infringe the non-disclosure agreement with BioTools, nor the philosophy of this agreement.

Researcher(s)

• Promoter: Herrebout Wouter
• Co-principal investigator: Vande Velde Christophe

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

This is a fundamental research project financed by the Research Foundation - Flanders (FWO). The project was subsidized after selection by the FWO-expert panel.

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Augustyns Koen
• Co-promoter: Herrebout Wouter
• Co-promoter: Van Der Veken Pieter

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

This is a fundamental research project financed by the Research Foundation - Flanders (FWO). The project was subsidized after selection by the FWO-expert panel.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter
• Fellow: Nagels Nick

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

The aim is to show the formation of complexes between the anesthetics and different nucleophiles. Various electrondonors that are soluble in cryogenic solvents will be investigated. These include not only the typical Lewis bases (CD3)2O, (CD3)3N and (CD3)2S but also CD3F and CD3Cl. Complexes with ethene and benzene will be invesitigated to gain insight into C-H...pi interactions. In all cases the formation of complexes will be deduced from the observation of new bands in the vibrational spectra of mixtures of an anesthetic with the chosen Lewis base, dissolved in cryogenic solvents.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter
• Fellow: Michielsen Bart

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

This project represents a formal research agreement between UA and on the other hand the Flemish Public Service. UA provides the Flemish Public Service research results mentioned in the title of the project under the conditions as stipulated in this contract.

Researcher(s)

• Promoter: Cuyt Annie
• Co-promoter: Herrebout Wouter

Research team(s)

Project type(s)

• Research Project

Abstract

This project represents a research contract awarded by the University of Antwerp. The supervisor provides the Antwerp University research mentioned in the title of the project under the conditions stipulated by the university.

Researcher(s)

• Promoter: Maes Bert
• Co-principal investigator: Tavernier Serge
• Co-promoter: Herrebout Wouter
• Co-promoter: Van Der Veken Benjamin
• Fellow: Sergueev Serguei

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

The research proposal deals with two applications of Raman spectroscopy. The first part is situated in the field of intermolecular interactions, and involves the study of molecular complexes held together by C-Y¿X halogen and/or C-H¿X hydrogen bonds, using solutions in liquid rare gases. The second part involves the use of Raman spectroscopy for the optimization of the reaction parameters of organic reactions that are catalysed by palladium and/or copper-complexes, and the characterization of reaction intermediates.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter
• Co-promoter: Maes Bert

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Information of wekaly bound molecular complexes formed between classical anesthesia and (hetero-aromatic model systems is obtained by combining infrared and Raman spectroscopy with cryosolutions. The experimental data yield new data on the interactions of anesthesia with aromatic residues present in peptides and other biomolecules

Researcher(s)

• Promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Maes Bert
• Co-promoter: Herrebout Wouter
• Fellow: Meyers Caroline

Research team(s)

• Organic synthesis (ORSY)

Project type(s)

• Research Project

Abstract

The VSC is a consortium of the five Flemish associations and aims to make more computational power and more storage capacity available to more researchers in all Flemish associations, independent research institutes and industry; to provide excellent user support for all aspects of HPC and technical leadership on HPC, a forum for cross-fertilization and a guiding framework to enable high(er)-level research and productivity. The VSC infrastructure will enable innovative research, stimulate the economic activity and Flanders and strengthen the international competitiveness of the Flemish industry.

Researcher(s)

• Promoter: Cuyt Annie
• Co-promoter: Herrebout Wouter

Research team(s)

Project website

Project type(s)

• Research Project

Abstract

The aim is to show the formation of complexes between the anesthetics and different nucleophiles. Various electrondonors that are soluble in cryogenic solvents will be investigated. These include not only the typical Lewis bases (CD3)2O, (CD3)3N and (CD3)2S but also CD3F and CD3Cl. Complexes with ethene and benzene will be invesitigated to gain insight into C-H...pi interactions. In all cases the formation of complexes will be deduced from the observation of new bands in the vibrational spectra of mixtures of an anesthetic with the chosen Lewis base, dissolved in cryogenic solvents.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter
• Fellow: Michielsen Bart

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter
• Fellow: Hauchecorne Dieter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

The formation of weak molecular complexes of halothane, enflurane, isoflurane and methoxyflurane, with a variety of Lewis bases will be investigated in cryogenic solutions, using liquid argon, liquid krypton and liquid xenon as solvents. The species will be detected using FTIR spectroscopy. The experimental data will be rationalized by comparing the results with theoretical data derived from ab initio calculations, statistical thermodynamics and Monte Carlo / Free Energy Perturbation (MC-FEP) simulations.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter
• Fellow: Michielsen Bart

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

The proposed research consists of two parts. The first part is situated in the field of weakly bound molecular complexes. In the second part of the proposal, carried out in co-operation with prof. dr. B. Maes of the 'Organic Synthesis' group of our department, Raman spectroscopy will be used for the optimisation of the reaction parameters of several important, recently developed, organic reactions that are catalysed by palladium and/or copper-complexes. The central theme of the first part is the study of halogen bonds. The latter type of association is formed when a C-X (X = CI, Br or I) bond interacts with a nucleophilic site in another molecule [14]. Such interactions is possible when the C-X bond is strongly polarized by fluorine atoms that are present in the same molecule: as a consequence of the polarization, the halogen atom has a partial positive charge, which can attractively interact with an electron rich region in another molecule.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter
• Co-promoter: Maes Bert

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

To further rationalize the different solute-solvent interactions present in cryogenic environments, new experimental data is required. Because these results cannot be obtained using the experimental set-ups currently available, two new cryostats will be developed. A first cryostat must allow to isolate single solute molecules in large single crystals of a solidified rare gas. In addition, a multipass liquid cell will be constructed with a optical path length of 100 cm. This cell will be used for the study of weak phenomena, including simultaneous transitions.

Researcher(s)

• Promoter: Herrebout Wouter
• Co-promoter: Van Der Veken Benjamin

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

The formation of weak molecular complexes of halothane, enflurane, isoflurane and methoxyflurane, with a variety of Lewis bases will be investigated in cryogenic solutions, using liquid argon, liquid krypton and liquid xenon as solvents. The species will be detected using FTIR spectroscopy. The experimental data will be rationalized by comparing the results with theoretical data derived from ab initio calculations, statistical thermodynamics and Monte Carlo / Free Energy Perturbation (MC-FEP) simulations.

Researcher(s)

• Promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Experimental data on Collision induced Absorption (CIA) spectra is obtained by studying the infrared and Raman spectra of solutions of simple compounds such as H2, HD, D2, N2 and O2 dissolved in liquid neon, liquid argon, liquid CF4, and liquid SF6. The experimental results are used to develop new theoretical models that can be used to explain and to predict the characteristics of CIA spectra.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter
• Fellow: Kouzov Alexander

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

In this project, a pressure manifold will be constructed in order to investigate solutions of trimethyl amine and dimethyl sulfide dissolved in liquefied inert gases. These solutions will be used to collect experimental data on weak interactions of the type C-H...N, C-X...N, C-H...S and C-X...S with X = CI, Br or I. The experimental data will be used for the evaluation of the models recently developed during the study of CH...O and CX..O interactions.

Researcher(s)

• Promoter: Vinckier Ann
• Co-promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

At low temperatures the conformational equilibration of compounds in solution can be measured as function of time, using infrared microscopy. Analysis of the data leads to the values of the entropy difference and the potentional barrier between the conformers. Combined together with higher temperature enthalpy measurements this gives a complete thermodynamic description of the conformer equilibrum.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Herrebout Wouter

Research team(s)

Project type(s)

• Research Project

Abstract

In the field of weak interactions the formation of complexes of diazomethane with hydrogen chloride and with boron trifluoride will be investigated in cryosolutions. In each case the stoichiometry and the complexation enthalpy will be determined using infrared spectroscopy, and the structure of the complexes will be determined using ab initio calculations. In the field of strong interactions the hydrogen bonds formed by ?-amidocarboxylic acids in the solid phase will be investigated using variable-temperature infrared spectroscopy.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Co-promoter: Desseyn Herman
• Co-promoter: Herrebout Wouter

Research team(s)

• Molecular Spectroscopy (MolSpec)

Project type(s)

• Research Project

Abstract

The formation of weak molecular complexes between 3,3,3-trifluorpropyn, CF3-C=CH, and a variety of Lewis bases will be investigated in cryogenic solutions, using argon, krypton and nitrogen as solvents. The species will be detected using FTIR spectroscopy. The experimental data obtained for different complexes will be rationalized using results derived from ab initio calculations, statistical thermodynamics and Monte Carlo/Statistical Perturbation Theory (MC-SPT) simulations.

Researcher(s)

• Promoter: Herrebout Wouter
• Co-promoter: Desseyn Herman

Research team(s)

Project type(s)

• Research Project

Abstract

The formation of weak molecular complexes between pi-bond systems and a variety of Lewis bases are investigated in cryogenic solutions, using argon, krypton and nitrogen as solvents. The species are detected using FTIR spectroscopy. The experimental data obtained for different complexes is rationalised using results derived from ab initio calculations, statistical thermodynamics and Monte Carlo/Statistical Perturbation Theory (MC-SPT) simulations.

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Fellow: Herrebout Wouter

Research team(s)

Project type(s)

• Research Project

Abstract

By studying the infrared spectra of simple model compounds dissolved in cryogenic solutions, the applicability of cryosolutions for the study of rotational barriers between conformers is investigated. To this end, the temperature interval in which the interconversion can be measured as a function of time, is determined. Subsequently, the activation energy of the interconversion is determined by using the Arrhenius equation.

Researcher(s)

• Promoter: Herrebout Wouter

Research team(s)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Herrebout Wouter

Research team(s)

Project type(s)

• Research Project

Abstract

Researcher(s)

• Promoter: Van Der Veken Benjamin
• Fellow: Herrebout Wouter

Research team(s)

Project type(s)

• Research Project