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Updated: Feb 20, 2026
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Efficient Synthesis of Polyfunctionalized Benzenes in Water via Persulfate-promoted Benzannulation of α,β-Unsaturated Compounds and Alkynes
Published on: December 16, 2019
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How to evaluate aromaticity under pressure? Benzene as a benchmark system.
Jochen Eeckhoudt1, Alexander Dellwisch2, Annelene Plump2
1Vrije Universiteit Brussel Pleinlaan 2 Brussels Belgium mercedes.alonso.giner(at)vub.be.
Chemical Science
|February 19, 2026
Summary
Investigating aromaticity under hydrostatic pressure reveals complex changes. While structural and electronic measures suggest a slight decrease, magnetic properties indicate enhanced aromaticity, highlighting the need for multiple descriptors.
Area of Science:
- Physical Chemistry
- Quantum Chemistry
- Computational Chemistry
Background:
- Aromaticity is crucial for chemical stability, reactivity, and electronic structure.
- Traditional studies of aromaticity are limited to ambient conditions.
- Exploring aromaticity under external perturbations like pressure is an emerging research area.
Purpose of the Study:
- To investigate the evolution of aromaticity in benzene under hydrostatic pressure.
- To evaluate the performance and limitations of aromaticity indices under compression.
- To propose refinements for reliable application of aromaticity descriptors under pressure.
Main Methods:
- Utilized state-of-the-art quantum chemical methodologies.
- Simulated hydrostatic pressure at the single-molecule level.
- Systematically analyzed structural, electronic, and magnetic descriptors of aromaticity.
Main Results:
- Structural and electronic indices indicated a modest loss of aromaticity under pressure.
- Magnetic descriptors suggested an enhanced aromaticity under pressure.
- Identified limitations of widely used aromaticity indices under compression.
Conclusions:
- Aromaticity exhibits complex behavior under hydrostatic pressure, requiring a multidimensional descriptor framework.
- Proposed refinements and guidelines for applying aromaticity indices under compression.
- Results offer new insights into the robustness of aromaticity descriptors under extreme conditions.
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