Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspective.
| Autor: | Schulze WT; Institute for Physical Chemistry, Friedrich Schiller University, Jena 07743, Germany., Schwalbe S; Institute of Theoretical Physics, TU Bergakademie Freiberg, Freiberg 09599, Germany.; Center for Advanced Systems Understanding (CASUS), Görlitz 02826, Germany.; Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden 01328, Germany., Trepte K; Taiwan Semiconductor Manufacturing Company North America, San Jose, California 95134., Croy A; Institute for Physical Chemistry, Friedrich Schiller University, Jena 07743, Germany., Kortus J; Institute of Theoretical Physics, TU Bergakademie Freiberg, Freiberg 09599, Germany., Gräfe S; Institute for Physical Chemistry, Friedrich Schiller University, Jena 07743, Germany. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2023 Apr 28; Vol. 158 (16). |
| DOI: | 10.1063/5.0145555 |
| Abstrakt: | The behavior of electrons during bond formation and breaking cannot commonly be accessed from experiments. Thus, bond perception is often based on chemical intuition or rule-based algorithms. Utilizing computational chemistry methods, we present intrinsic bond descriptors for the Diels-Alder reaction, allowing for an automatic bond perception. We show that these bond descriptors are available from localized orbitals and self-interaction correction calculations, e.g., from Fermi-orbital descriptors. The proposed descriptors allow a sparse, simple, and educational inspection of the Diels-Alder reaction from an electronic perspective. We demonstrate that bond descriptors deliver a simple visual representation of the concerted bond formation and bond breaking, which agrees with Lewis' theory of bonding. (© 2023 Author(s). Published under an exclusive license by AIP Publishing.) |
| Databáze: | MEDLINE |
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