Projects per year
Abstract
In the past decades, the interest in high pressure chemistry has taken up again, bringing with it developments in quantum mechanical models for describing pressure at the single molecular level. While some of these, such as X-HCFF[1], start from mechanochemical principles, others, such as GOSTSHYP[2], apply the pressure directly through the Hamiltonian operator. These models have allowed for the evaluation and analysis of many atomic and molecular properties[3] and are now used to study the elusive aromaticity concept, which has only been sparsely investigated under pressure[4,5]. In our work, we consider some of the most widely used descriptors and indices for quantifying aromaticity and examine their behaviour under pressure for benzene, the archetypal aromatic system. We consider the effects of different pressure models and determine what causes changes in aromaticity, how they are meaningful and where they (dis)agree.
| Original language | English |
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| Publication status | Published - 24 Sept 2024 |
| Event | 4th European Symposium on Chemical Bonding - O|2 building, Vrije Universiteit Amsterdam, Amsterdam, Netherlands Duration: 24 Sept 2024 → 27 Sept 2024 https://www.theochem.nl/cbond2024 |
Conference
| Conference | 4th European Symposium on Chemical Bonding |
|---|---|
| Abbreviated title | CBOND2024 |
| Country/Territory | Netherlands |
| City | Amsterdam |
| Period | 24/09/24 → 27/09/24 |
| Internet address |
Keywords
- Aromaticity
- pressure
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SRP73: SRP-Onderzoekszwaartepunt: Understanding, predicting, and tailoring molecular and material properties and reactivity through combined conceptual and computational quantum chemical approaches
De Proft, F. (Administrative Promotor), Tielens, F. (Co-Promotor), Alonso Giner, M. (Co-Promotor) & De Vleeschouwer, F. (Co-Promotor)
1/11/22 → 31/10/27
Project: Fundamental
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FWOTM1065: External Pressure in Conceptual Density Functional Theory: Molecular Reactivity and Electronic Structure via the Extreme Pressure Polarizable Continuum Model.
Eeckhoudt, J. (Mandate), De Proft, F. (Administrative Promotor) & Alonso Giner, M. (Co-Promotor)
1/11/21 → 31/10/25
Project: Fundamental