Visualization of Electron Density Changes Along Chemical Reaction Pathways
We propose a simple procedure for visualizing the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure into (distorted) positions around atoms of another stationary structure. Specifically, during a small step al...
| Publié dans: | Molecular physics. - 1993. - 121(2023), 9-10 vom: 22. |
|---|---|
| Auteur principal: | |
| Autres auteurs: | , , , , , , , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2023
|
| Accès à la collection: | Molecular physics |
| Sujets: | Journal Article |
| Résumé: | We propose a simple procedure for visualizing the electron density changes (EDC) during a chemical reaction, which is based on a mapping of rectangular grid points for a stationary structure into (distorted) positions around atoms of another stationary structure. Specifically, during a small step along the minimum energy pathway (MEP), the displacement of each grid point is obtained as a linear combination of the motion of all atoms, with the contribution from each atom scaled by the corresponding Hirshfeld weight. For several reactions (identity SN2, Claisen rearrangement, Diels-Alder reaction, [3+2] cycloaddition, and phenylethyl mercaptan attack on pericosine A), our EDC plots showed an expected reduction of electron densities around severed bonds (or those with the bond-order lowered), with the opposite observed for newly-formed or enhanced chemical bonds. The EDC plots were also shown for copper triflate catalyzed N2O fragmentation, where the N-O bond weakening initially occurred on a singlet surface, but continued on a triplet surface after reaching the minimum-energy crossing point (MECP) between the two potential energy surfaces |
|---|---|
| Description: | Date Revised 02.01.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 0026-8976 |
| DOI: | 10.1080/00268976.2022.2113566 |