Aromaticity Descriptors under Isotropic Pressure

Jochen Eeckhoudt, Frank De Proft, Mercedes Alonso Giner, Tim Neudecker, Alexander Dellwisch

Research output: Unpublished contribution to conferencePoster

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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 languageEnglish
Publication statusPublished - 24 Sept 2024
Event4th European Symposium on Chemical Bonding - O|2 building, Vrije Universiteit Amsterdam, Amsterdam, Netherlands
Duration: 24 Sept 202427 Sept 2024
https://www.theochem.nl/cbond2024

Conference

Conference4th European Symposium on Chemical Bonding
Abbreviated titleCBOND2024
Country/TerritoryNetherlands
CityAmsterdam
Period24/09/2427/09/24
Internet address

Keywords

  • Aromaticity
  • pressure

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