VUB Research Provides New Insights into Molecular Properties under High Pressure
In his doctoral research Electronic Structure and Reactivity at High Pressure using Hydrostatic Pressure Models, VUB researcher Jochen Eeckhoudt, under the supervision of Prof. Dr. Frank De Proft and Prof. Dr. Mercedes Alonso, investigated how molecules behave when exposed to extremely high pressures, such as those found at the bottom of the ocean or deep inside planetary interiors. His work demonstrates how advanced quantum-mechanical models allow scientists to better understand chemical reactions and material properties under high-pressure conditions.
High-pressure chemistry has a long history and has already led to major breakthroughs, including the development of superconductors, superhard materials, and exotic compounds. Thanks to increasingly sophisticated computational models, scientists can now accurately simulate chemical reactions, and these models are continuously being extended to describe molecules under extreme conditions. Eeckhoudt applied these models to revisit classical chemical concepts such as electronegativity and aromaticity. “Extending fundamental chemical concepts to a wide range of conditions helps us to better explain experimental observations”, the doctoral researcher explains.
For the first time, Eeckhoudt systematically compared different pressure-simulation models and demonstrated how crucial a correct description of the transition between a molecule and its surrounding medium is. In a more theoretical study, he proposed a method to calculate how the dipole moment, an important molecular property, changes under pressure.
The research went beyond the purely atomic scale. Eeckhoudt examined how aromaticity, a fundamental concept in organic chemistry, changes in benzene under high pressure, leading to concrete recommendations for future studies. Chemical reactions were also investigated, and the correct reaction mechanism could be identified by comparing experimental high-pressure data with different theoretical models.
In a final part of his research, Jochen studied cation–π interactions in proteins—weak electrostatic attractions that play a role in protein structure and are believed to influence protein functionality. His results suggest that these interactions, often considered important for protein stability, may occur less frequently and be less essential than previously assumed.
About the researcher
Jochen Eeckhoudt obtained his bachelor’s degree in chemistry at VUB in 2019, followed by a master’s degree in 2021. Supported by an FWO fellowship, he then started his PhD research, resulting in two first-author publications. He participated in eight international conferences and presented his work at the Young Research Symposium of CBOND2024. In addition, he supervised five theses, taught numerous laboratory classes, and represented his faculty in several university committees.
More information
jochen.eeckhoudt@gmail.com
https://algc.research.vub.be/jochen-eeckhoudt
