Plenary Speakers
Photochemistry, Organocatalysis, & Enzymes: New Radical Opportunities
Professor of Organic Chemistry, Department of Industrial Chemistry “Toso Montanari”, University of Bologna
Paolo Melchiorre earned his MSc and PhD in chemistry from the University of Bologna, where he now serves as a professor of organic chemistry. After early academic roles in Italy and Denmark, he spent 13 years as a senior group leader and ICREA Professor at the Institute of Chemical Research of Catalonia (ICIQ) in Spain. His research focuses on the discovery and mechanistic understanding of new asymmetric organocatalytic and photochemical processes for the preparation of chiral molecules. By advancing these methodologies, his work aims to develop sustainable catalytic methods for organic synthesis.
Abstract
The chemical reactivity of molecules in electronically excited states differs fundamentally from that in the ground state. This forms the basis of photochemistry, which traditionally enables unique chemical transformations not achievable via conventional ground-state pathways. Consequently, light excitation of organic molecules can unveil unconventional reactivity. In this context, Paolo’s laboratory has been investigating the capacity of certain organocatalytic intermediates to directly access an electronically excited state upon absorption of visible light, thereby activating novel catalytic functions inaccessible to ground-state organocatalysis. Additionally, they are exploring the potential of native biocatalytic intermediates, generated within enzyme active sites, to initiate redox chemistry upon light excitation. This enables asymmetric radical processes beyond the capabilities of small molecule domains. This synergy of photochemistry, organocatalysis, and enzymes opens radical new pathways for sustainable and selective chemical synthesis.
AlphaFold Meets De Novo Drug Design – Structural Protein Information in Multitarget Molecular Generative Models
Professor Artificial Intelligence & Medicinal Chemistry, Leiden Academic Centre for Drug Research, Leiden University
Gerard van Westen studied bio-pharmaceutical sciences at Leiden University, where he earned his PhD in computational drug discovery. He developed innovative artificial intelligence (AI)-based models to predict drug activity, toxicity, and resistance. Following a postdoctoral fellowship at the European Bioinformatics Institute in Cambridge, Gerard returned to Leiden, where he leads research at the interface of AI and medicinal chemistry. He currently heads the AI platform of the OncodePACT project, aiming to accelerate cancer drug development. In 2023, he received the KNCV Gold Medal for his significant contributions to AI-driven drug discovery.
Abstract
The quick rise of Artificial Intelligence has spread to all facets of our society. However, the application of computational chemistry and computer aided drug discovery long predates the current AI era.[1] Moreover, history dictates this new tool to likely be a synergistic addition to drug discovery rather than a revolutionary replacement of existing methods (like the history of HTS, a new tool in the toolbox), a computational co-pilot to the scientist. As more and more scientific data is becoming public and more and more computing power becomes available the application of AI in drug discovery offers exciting new opportunities.
Central to drug discovery in the public domain are large database which provide (ideally literature obtained) bioactivity data for a large group of (protein) targets and chemical structures.[2,3] Machine learning can leverage this data to obtain predictive models that are able to predict the activity probability of untested chemical structures contained within the large collections of chemical vendors on the basis of the molecular and / or protein similarity principle.[4,5]
Figure 1. Schematic overview of AI applications in drug discovery applied at the Computational Drug Discovery group in Leiden.
More recently, advanced new tools have become available that allow new and state-of-the art methods that support and accelerate the drug discovery process. Often these methods exist at the intersect of the fields of chemistry, biology, and informatics. In this talk Gerard will give an overview of research going on at the computational drug discovery group in Leiden. Central in his research is the usage of machine learning and the combination of chemical and biological information. He will highlight some examples they have published previously and finish with an outlook of cool new possibilities just around the corner.[6–11] Note that quite a few of their tools are on our GitHub for download: https://github.com/CDDLeiden
References
[1] Walters, W. P.; Barzilay, R. Critical assessment of AI in drug discovery. Expert Opin. Drug Discov. 2021, 16, 937–947. DOI: 10.1080/17460441.2021.1915982
[2] Gaulton, A.; Bellis, L. J.; Patricia Bento, A.; Chembers, J.; Davies, M.; Hersey, A.; Light, Y.; McGlinchey, S. Michalovich, D.; Al-Lazikani, B.; Overington, J. P. ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res 2012, 40, D1100–D1107. DOI: 10.1093/nar/gkr777
[3] Béquignon, O. J. M.; Bongers, B. J.; Jespers, W.; IJzerman, A. P.; Van der Water, B.; Van Westen, G. J. P. Papyrus: a large-scale curated dataset aimed at bioactivity predictions. J. Cheminformatics 2023, 15, 3. DOI: 10.1186/s13321-022-00672-x
[4] Van Westen, G. J. P.; Wegner, J. K.; IJzerman, A. P.; Van Vlijmen, H. W. T.; Bender, A. Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets. Med. Chem. Commun. 2011, 2, 16–30. DOI: 10.1039/C0MD00165A
[5] Van Westen, G. J. P; Hendriks, A.; Wegner, J. K.; IJzerman, A. P.; Van Vlijmen, H. W. T.; Bender, A. Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data. PLoS Comput Biol 2013, 9, e1002899. DOI: 10.1371/journal.pcbi.1002899
[6] Liu, X.; Ye, K.; Van Vlijmen, H. W. T.; IJzerman, A. P.; Van Westen, G. J. P. An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor. J. Cheminformatics 2019, 11, 35. DOI: 10.1186/s13321-019-0355-6
[7] Sicho, M.; Liu, x.; Svozil, D.; Van Westen, G. J. P. GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics. J. Cheminformatics 2021, 13, 73. DOI: 10.1186/s13321-021-00550-y
[8] Vlot, A. H. C.; De Witte, W. E. A.; Danhof, M.; Van der Graaf, P. H.; Van Westen, G. J. P.; De Lange, E. C. M. Target and Tissue Selectivity Prediction by Integrated Mechanistic Pharmacokinetic-Target Binding and Quantitative Structure Activity Modeling. AAPS J. 2017, 20, 11. DOI: 10.1208/s12248-017-0172-7
[9] Schoenmaker, L.; Béquignon, O. J. M.; Jespers, W.; Van Westen, G. J. P. UnCorrupt SMILES: a novel approach to de novo design. J. Cheminformatics 2023, 15, 22. DOI: 10.1186/s13321-023-00696-x
[10] Bernatavicius, A.; Šícho, M.; Janssen, A. P. A.; Hassen, A. K.; Preuss, M.; Van Westen, G. J. P. AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models. ChemRxiv 2024, preprint. DOI: 10.26434/chemrxiv-2024-60tc7
[11] Gorostiola González, M.; Van den Broek, R. L.; Braun, T. G. M.; Chatzopoulou, M.; Jespers, W.; IJzerman, A. P.; Heitman, L. H.; Van Westen, G. J. P. 3DDPDs: describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors. J. Cheminformatics 2023, 15, 74. DOI: 10.1186/s13321-023-00745-5
Parallel Speakers
Expanding opportunities for hydrogen by unfolding metallic wrinkles
Professor of Heterogeneous Catalysis and Sustainable Chemistry, Van ‘t Hoff Institute for Molecular Sciences, University of Amsterdam
Gadi Rothenberg studied chemistry at the Herbrew University of Jerusalem, earning his PhD in applied chemistry summa cum laude in 1999. After working as a Marie Curie Fellow at the University of York, he joined the University of Amsterdam in 2001, where he currently chairs the Heterogeneous Catalysis and Sustainable Chemistry group. Gadi’s research focuses on materials for clean energy, biomass conversion, and creating value from waste. Beyond research, Gadi is an advocate for science education, having authored three books and led workshops on scientific writing and innovation.
Abstract
The transition to hydrogen-based carbon-free energy carriers is crucial for reducing CO2 emissions and climate change. In theory, switching to hydrogen is easy. In practice, it is not. Without reliable hydrogen generation, storage and transport, the energy market will not change. Thus, whatever catalytic materials we design for the hydrogen economy must be stable enough and cheap enough to compete with existing technologies in real markets. For the past four years, Gadi and coworkers have been researching novel catalyst concepts for hydrogen generation. The catalyst design must account for chemical as well as physical and engineering barriers. In this lecture, Gadi will show three examples, based on classical heterogeneous catalysis, bio-based minireactors, and combined reactor/catalyst concepts using additive manufacturing. Finally, he will present new findings that show that even after 150 years, catalysis and materials science are still full of surprises…
References
[1] Rothenberg, G. A realistic look at CO2 emissions, climate change and the role of sustainable chemistry. Sust. Chem. Clim. Action 2023, 2, 100012. DOI: 10.1016/j.scca.2023.100012
[2] Pope, F.; Watson, N. I.; Deblais, A.; Rothenberg, G. Understanding the behaviour of real metaborates in solution. ChemPhysChem 2022, 23, e2022004. DOI: 10.1002/cphc.202200428
[3] Pope, F.; Jonk, J.; Fowler, M.; Laan, P. C. M.; Geels, N. J.; Drangai, L.; Gitis, V.; Rothenberg, G. From shrimp balls to hydrogen bubbles: Borohydride hydrolysis catalysed by flexible cobalt chitosan spheres. Green Chem. 2023, 25, 5727. DOI: 10.1039/d3gc00821e
[4] Pope, F.; Fowler, M.; Giesen, D.; Drangai, L.; Rothenberg, G. 3D printing of integrated metallic reactor-catalysts: concept and application. Chem. Eng. Technol. 2024, 47, 932. DOI: 10.1002/ceat.202400087
Tracing toxicants – identification of chemicals to unravel the human and environmental exposome
Professor of Analytical Chemistry for Environment and Health, Amsterdam Institute of Molecular and Life Sciences, Vrije Universiteit Amsterdam
Marja Lamoree studied analytical chemistry at Vrije Universiteit Amsterdam and completed her PhD at Leiden University, where she focused on advanced analytical separation techniques combined with mass spectrometry. She specializes in effect-directed analysis, developing methods to assess chemical exposure in both human and environmental systems. Marja’s research includes studying nano- and microplastics, plastic additives, and emerging contaminants in complex mixtures. She applies advanced chromatographic and mass spectrometric techniques to analyze various tissues, such as blood, amniotic fluid, and placenta, to better understand chemical exposure and its potential effects on health.
Abstract
In our day to day life, we are all exposed to a large number of chemicals, originating from our living environment and contained in food, water, air, house dust etc. To unravel this multitude of different exposures, one analytical approach is Effect-Directed Analysis, in which toxicology and analytical chemistry are combined. Using high throughput in vitro toxicity testing, liquid chromatographic fractionation and high resolution mass spectrometry we are able to identify chemicals having an adverse effect for the bioassay endpoint that was selected. Typical in vitro assays are focusing on endocrine disruption (e.g. thyroid) and antibiotic activity. The Effect-Directed Analysis approach does not cover the whole chemical space, and certainly not particles such as micro- and nanoplastics. For the quantitative analysis of micro- and nanoplastics in environmental and human samples (e.g. blood), an analytical method based on pyrolysis gas chromatography-mass spectrometry was developed and applied. Marja will present results of the determination of micro- and nanoplastics in surface and drinking water and human blood.
Shortening diffusion Pathways for Energy Dense and Ultrahigh Power Lithium Ion Batteries (SPEED-UP-LIBs)
Associate Professor of Physical and Colloid Chemistry, Debye Institute for Nanomaterials Science, Utrecht University
Martin Haase studied process engineering at Beuth University in Berlin and earned his PhD in physical chemistry magna cum laude from the Max Planck Institute of Colloids and Interfaces. He conducted postdoctoral research in the United States, focusing on soft matter systems at New York University and the University of Pennsylvania. At Utrecht University, Martin specializes in non-equilibrium soft matter structures. To engineer these structures, they employ the interfacial self-assembly of suspended or dissolved materials. His research advances the understanding of molecular behavior at interfaces and explores the intersections of colloid and interface science with transport processes, chemical synthesis, and fluid mechanics.
Abstract
Why does it take tens of minutes to charge a lithium-ion battery (LIB)? The main limitation lies in the slow diffusion of lithium ions through thick battery materials. The goal of SPEED-UP-LIBs is to introduce a nanomaterial that reduces the diffusion distance in energy-dense LIBs. Recently, Martin’s research group achieved unprecedented control over the synthesis of bicontinuous interfacially jammed emulsion gels (bijels, Figure 1).[1-3] In SPEED-UP-LIBs, they aim at using bijels to create LIBs with interwoven electrodes, significantly shortening diffusion paths. Their experimental research is complemented by computer simulations, providing deeper insights into ion and electron transport within the battery. SPEED-UP-LIBs could potentially enable the full charging of batteries for electric vehicles, power tools, drones, laptops, and cell phones in under one minute.
Figure 1. Bijels are interwoven networks of colloid stabilized emulsions. They can be processed into functional materials with potential applications as separation membranes, batteries or chemical reactors. Left: Confocal Laser Scanning Microscopy, Right: Scanning Electron Microscopy of a bijel.
References
[1] Khan, M. A.; Sprockel, A. J.; Macmillian, K. A.; Alting, M. T.; Kharal, S. P.; Boakye-Ansah, S.; Haase, M. F. Nanostructured, fluid‐bicontinuous gels for continuous‐flow liquid–liquid extraction. Adv. Mater. 2022, 34 (18), 2109547. DOI: 10.1002/adma.202109547
[2] De Ruiter, M.; Alting, M. T.; Siegel, H.; Haase, M. F. Dual access to the fluid networks of colloid-stabilized bicontinuous emulsions through uninterrupted connections. Mater. Horiz. 2024, 11 (20), 4987–4997. DOI: 10.1039/d4mh00495g
[3] Sprockel, A. J.; Vrijhoeven, T. N.; Siegel, H.; Steenvoorden, F. E.; Haase, M. F. Stabilizing Bicontinuous Emulsions with Sub‐Micrometer Domains Solely by Nanoparticles. Adv. Sci. 2024, 11 (39), e2406223. DOI: 10.1002/advs.202406223
Unfolding Protein Misfolding Mechanisms: Expanding Insights into Neurodegenerative Pathways and Therapeutic Design
Assistant Professor in Computational Chemistry, Van ‘t Hoff Institute for Molecular Sciences, University of Amsterdam
Ioana Ilie studied engineering physics and business administration at Babeș-Bolyai University in Romania, where she earned her MSc and MBA. She obtained her PhD in computational biophysics from the University of Twente, focusing on coarse-grained models for intrinsically disordered proteins. Following postdoctoral work in Germany and Switzerland, she joined the University of Amsterdam in 2022 as an assistant professor. Her research combines computer simulations with experimental validation to investigate biomolecular interactions, protein folding, and nanoparticle behavior, contributing to therapeutic design for neurodegenerative diseases and other biomolecular challenges.
Abstract
Protein misfolding and aggregation are associated with the onset of neurodegenerative disorders such as Alzheimer’s, Parkinson’s and Creutzfel-Jakob’s disease. To date no cure exists for neurodegenerative diseases and therapeutic interventions give limited symptomatic relief, rather than prevention. Different aggregates are associated with neurotoxicity. A better understanding of the physicochemical properties that govern the assembly mechanism of the early oligomeric species will aid in understanding their role in toxic propagation.
In her talk, Ioana will present her group’s computational efforts to understand the aggregation mechanisms of polypeptides associated with neurodegenerative diseases from a multiscale perspective. First, she will discuss the aggregation mechanisms of alpha-synuclein, the protein associated with Parkinson’s disease. She will introduce a novel coarse-grained model for amyloidogenic polypeptides and use Brownian dynamics simulations to gain insight into the physical mechanisms of assembly into oligomeric species. Lastly, she will present a novel iterative approach to design cyclic peptides that bind to soluble proteins with the aim of inhibiting the toxic propagation.
References
[1] Ilie, I. M.; Briels, W. J.; Den Otter, W. K. An elementary singularity-free Rotational Brownian Dynamics algorithm for anisotropic particles. J. Chem. Phys. 2015, 142 (11), 114103. DOI: 10.1063/1.4914322
[2] Ilie, I. M.; Caflisch, A. Simulation Studies of Amyloidogenic Polypeptides and TheirAggregates. Chem. Rev. 2019, 119 (12), 6956–6993. DOI: 10.1021/acs.chemrev.8b00731
[3] Mayer, B.; et al. In preparation.
[4] Vlaar, T.; Mayer, B.; Van der Heide, L.; Ilie, I. M. Computational design of Bax-inhibiting peptides. BioRxiv 2024, preprint. DOI: 10.1101/2024.10.28.617283
Chemistry is everywhere! Even in semiconductor industry…
Engineering Materials Specialist, ASML
Maarten ter Heerdt completed his Master’s degree at Utrecht University. He then pursued a PhD at TU Delft, focusing on low-temperature chemical vapor deposition (CVD) of copper on plastics. Following this, he continued in research at the University of Georgia in the United States. Over the past 20 years, Maarten has held various roles at ASML and he currently works as an engineering materials specialist.
Abstract
In Maarten’s story the chemistry shaping semiconductor industry, and ASML in particular, will be unfolded. He will cover good chemistry, where smartly chosen reactions lead to interesting innovations, as well as bad chemistry, which can lead to untimely failure of expensive machinery. As chemists, we have an important role to play in creating a sustainable future. One of the roads towards this future is named legislation. Maarten will discuss how legislation changes the semiconductor story.
Putting Together the Sweet, Sticky Bonds Between Carbohydrates
Assistant Professor in Synthetic Organic Chemistry & Catalysis, Amsterdam Institute of Molecular and Life Sciences, Vrije Universiteit Amsterdam
Thomas Hansen earned his MSc and PhD in chemistry from Leiden University, graduating summa cum laude and cum laude, respectively. His doctoral research focused on organic synthesis and reaction mechanisms. After completing a postdoctoral position in theoretical chemistry at Vrije Universiteit Amsterdam, followed by another at the University of Barcelona, Hansen joined Vrije Universiteit Amsterdam as an assistant professor. His research integrates computational quantum chemistry and experimental synthetic chemistry approaches to develop novel (catalytic) reactions for organic synthesis.
Abstract
Carbohydrates are the most diverse and abundant class of biomolecules on Earth, playing essential roles in processes such as bacterial infections, cancer, and inflammatory diseases. To understand their precise biological roles requires researchers to synthesize carbohydrates. However, this is a challenging and time-consuming task, primarily due to the difficulty of forming glycosidic linkages between carbohydrate building blocks. Thomas will discuss his group’s efforts to address this challenge by developing stereoselective glycosylation reactions, enabling the production of ever more complex carbohydrates.
Sustainable development, chemistry, innovation and impact
Emeritus Professor of Sustainable Development and Educational Innovation, Leiden University
Rietje van Dam-Mieras studied chemistry at Utrecht University, where she earned her PhD in biochemistry in 1976. She has held academic positions at Maastricht University, the Open University, and Leiden University, where she served as Vice-Rector Magnificus. In addition to her academic roles, she has held various advisory and supervisory positions in government, industry, and international organizations. Her work focuses on sustainable development, educational innovation, and bridging chemistry with other disciplines. She has been recognized with several honors, including being named Officer in the Order of Orange-Nassau and honorary membership of the Royal Netherlands Chemical Society (KNCV).
Abstract
Sustainable development is a societal process of change in which humanity must learn to live together in peace and mutual respect while protecting the planet. This concept is captured in the three Ps: Planet, Profit/Prosperity, and People. The planet’s ecosystems and resources set clear limits for human activity; if we exceed these, our future is at risk. True prosperity must go beyond economic growth to include sustainability, equity, and well-being for all. However, changing human behaviour, shaped by deep cultural, historical, and political influences, remains one of the biggest challenges to achieving this vision. Digitalization offers new opportunities for intercultural dialogue and collaboration.
Chemistry plays an essential role in achieving sustainable development. In natural systems, solar energy drives the formation of carbon compounds through photosynthesis, forming the base for life and closed biogeochemical cycles. Society’s reliance on fossil resources has disrupted this balance, making a transition to closed production cycles based on biomass essential. Biomass, the only renewable resource in the societal system, is vital for achieving sustainable development in energy, industry, mobility, agriculture and land use.
For all other not renewable resources in the societal system recycling is the only option.
The transformation of the economy requires innovation. Scientific advancements in microbiological, enzymatic, and chemical processes must be coupled with early integration of societal considerations like ethics, economics, education and lifelong learning. By closing the carbon cycle and fostering circular production chains ((raw) materials – intermediate products – production – use of products – reuse and recycling) , innovations can create meaningful impact. Achieving this, however, demands collaboration between science, governance, and society to effectively transfer knowledge and empower action. Finally, for creating meaningful impact newly developed knowledge must be effectively be transferred to a range of target groups in society.
Optical spectroscopy as a toolbox to understand light conversion materials
Assistant Professor of Inorganic Chemistry and Catalysis, Institute for Sustainable and Circular Chemistry, Utrecht University
Eline Hutter studied chemistry at Utrecht University and earned her PhD cum laude from Delft University of Technology in 2018. After postdoctoral research at Delft and AMOLF, she returned to Utrecht University, where her research focuses on designing sustainable materials to efficiently convert sunlight into electricity, catalyze reactions, or generate heat. By studying the interaction of light with materials such as halide perovskites, she aims to discover safe, non-toxic alternatives to support renewable energy solutions.
Abstract
Absorption and emission of light are key properties of semiconductor materials. Hence, semiconductor materials are crucial to various light conversion technologies, including solar cells, LEDs, photodetectors and photocatalysis. To optimize the performance of semiconductors in these applications, it is important to understand their interaction with light. In this lecture, Eline will explain how different optical spectroscopy techniques can be used to study the light conversion properties of semiconductors. As an example, she will show how we have used spectroscopy and kinetic modelling to understand the performance of halide perovskite semiconductors. From here, you will understand why lead-based perovskites show excellent performance in solar cells, and the remaining challenges towards less toxic alternative materials.
Smarter Chemistry: Green, Circular and Safe by Design
Professor of Circular Chemistry, Van ‘t Hoff Institute for Molecular Sciences, University of Amsterdam
Chris Slootweg earned his PhD in chemistry from Vrije Universiteit Amsterdam in 2005, followed by postdoctoral research at ETH Zürich. He began his independent academic career at Vrije Universiteit Amsterdam before moving to the University of Amsterdam, where he now holds a professorship in circular chemistry. Chris’ research focuses on replacing today’s linear “take–make–dispose” processes with resource-efficient circular approaches. By combining design, synthesis and mechanistic understanding, he aims to conserve critical raw materials, transform waste into valuable resources, and develop sustainable chemical processes involving phosphorus, boron, and hydrogen.
Abstract
In addition to the well-known Green Chemistry principles that have revolutionized optimizing and sustaining linear processes, Circular Chemistry[1] moves beyond value extension and aims at making chemical processes and production cycles circular by using waste (or ideally products) as resource.
In this lecture, Chris will highlight the importance of closing the loops as well as stress the need to develop Circular Technologies, which use chemistry as enabling tool, to target the conservation of critical raw materials (element scarcity) as well as contribute to solving pressing waste problems.[2,3,4] Such an endeavor will combine molecular design and synthesis with the environmental fate and impact of current products targeting safe by design (no persistent, bio-accumulative, and toxic compounds; green chemistry) and design for re-use, recovery and recycling (circular chemistry).[5]
References
[1] Keijer, T.; Bakker, V.; Slootweg, J. C. Circular Chemistry to enable a Circular Economy. Nature Chem. 2019, 11, 190–195. DOI: 10.1038/s41557-019-0226-9
[2] Slootweg, J. C. Using Waste as Resource to Realize a Circular Economy: Circular Use of C, N and P. Curr. Opin. Green Sust. Chem. 2020, 23, 61–66. DOI: 10.1016/j.cogsc.2020.02.007
[3] Jupp, A. R.; Beijer, S.; Narain, G. C.; Schipper, W.; Slootweg, J. C. Phosphorus Recovery and Recycling – Closing the Loop. Chem. Soc. Rev. 2021, 50, 87–101. DOI: 10.1039/D0CS01150A
[4] Flerlage, H.; Slootweg, J. C. Modern Chemistry is Rubbish. Nat. Rev. Chem. 2023, 7, 593–594. DOI: 10.1038/s41570-023-00523-9
[5] Slootweg, J. C. Sustainable Chemistry: Green, Circular and Safe-by-Design. One Earth 2024, 7, 754–758. DOI: j.oneear.2024.04.006
Unfolding the Role of Repulsion in Chemistry
Assistant Professor of Theoretical Chemistry, Amsterdam Institute of Molecular and Life Sciences, Vrije Universiteit Amsterdam
Pascal Vermeeren completed his MSc and PhD in theoretical chemistry at Vrije Universiteit Amsterdam, where he graduated cum laude in 2022. His research employs state-of-the-art quantum mechanical simulations to investigate chemical bonding and reactivity, with applications in catalysis and supramolecular polymer assembly. Pascal’s work bridges homogeneous and heterogeneous catalysis, focusing on surface interfaces to better understand chemical processes and their underlying principles.
Abstract
Chemistry is often viewed through the lens of attraction, where two atoms or molecules mutually attract each other to form a chemical bond. While attractive interactions are undoubtedly crucial, recent quantum-chemical analyses, based on molecular orbital theory,[1–3] reveal that repulsion plays an equally vital and underappreciated role in shaping chemical bonding and reactivity. In this talk, Pascal will demonstrate how repulsive interactions influence key chemical phenomena, challenging the traditional attraction-centered perspective. Through two illustrative case studies – the trends in C–H bond lengths[4–6] and the mechanisms underlying Lewis acid catalysis[7–11] – he will highlight how repulsion drives these processes, offering fresh insights into chemical behavior and reactivity.
References
[1] Vermeeren, P.; Van der Lubbe, S. C. C.; Fonseca Guerra, C.; Bickelhaupt, F. M.; Hamlin, T. A. Understanding chemical reactivity using the activation strain model. Nat. Protoc. 2020, 15 (2), 649–667. DOI: 10.1038/s41596-019-0265-0
[2] Vermeeren, P.; Hamlin, T. A.; Bickelhaupt, F. M. Chemical reactivity from an activation strain perspective. Chem. Commun. 2021, 57, 5880–5896. DOI: 10.1039/D1CC02042K
[3] Hamlin, T. A.; Vermeeren, P.; Fonseca Guerra, C.; Bickelhaupt, F. M. In Complementary Bonding Analysis; Grabowsky, S., Ed.; De Gruyter: Berlin, 2021; pp 199–212.
[4] Vermeeren, P.; Van Zeist, W.-J.; Hamlin, T. A.; Fonseca Guerra, C.; Bickelhaupt, F. M. Not Carbon s–p Hybridization, but Coordination Number Determines C−H and C−C Bond Length. Chem. Eur. J. 2021, 27 (24), 7074–7079. DOI: 10.1002/chem.202004653
[5] Vermeeren, P.; Bickelhaupt, F. M. The abnormally long and weak methylidyne C–H bond. Nat. Sci. 2022, 3, e20220039. DOI: 10.1002/ntls.20220039
[6] Vermeeren, P.; Fonseca Guerra, C.; Clayden, J.; Bickelhaupt, F. M. In preparation.
[7] Vermeeren, P.; Hamlin, T. A.; Fernández, I.; Bickelhaupt, F. M. How Lewis Acids Catalyze Diels–Alder Reactions. Angew. Chem. Int. Ed. 2020, 59 (15), 6201–6206. DOI: 10.1002/anie.201914582
[8] Vermeeren, P.; Hamlin, T. A.; Fernández, I.; Bickelhaupt, F. M. Origin of rate enhancement and asynchronicity in iminium catalyzed Diels–Alder reactions. Chem. Sci. 2020, 11 (31), 8105–8112. DOI: 10.1039/D0SC02901G
[9] Vermeeren, P.; Tiezza, M. D.; Van Dongen, M.; Fernández, I.; Bickelhaupt, F. M.; Hamlin, T. A. Lewis Acid-Catalyzed Diels-Alder Reactions: Reactivity Trends across the Periodic Table. Chem. Eur. J. 2021, 27 (41), 10610–10620. DOI: 10.1002/chem.202100522
[10] Vermeeren, P.; Hamlin, T. A.; Bickelhaupt, F. M.; Fernández, I. Bifunctional Hydrogen Bond Donor-Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement. Chem. Eur. J. 2021, 27, 5180. DOI: 10.1002/chem.202004496
[11] Vermeeren, P.; Hamlin, T. A.; Bickelhaupt, F. M. Origin of asynchronicity in Diels–Alder reactions. Phys. Chem. Chem. Phys. 2021, 23, 20095. DOI: 10.1039/D1CP02456F