The stability of oxygen-centered radicals and its response to hydrogen bonding interactions
© 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 45(2024), 2 vom: 15. Jan., Seite 101-114 |
|---|---|
| Auteur principal: | |
| Autres auteurs: | |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2024
|
| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article ab initio calculations hydrogen abstraction hydrogen bonding isodesmic equations radicals thermodynamic stability |
| Résumé: | © 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. The stability of various alkoxy/aryloxy/peroxy radicals, as well as TEMPO and triplet dioxygen (3 O2 ) has been explored at a variety of theoretical levels. Good correlations between RSEtheor and RSEexp are found for hybrid DFT methods, for compound schemes such as G3B3-D3, and also for DLPNO-CCSD(T) calculations. The effects of hydrogen bonding interactions on the stability of oxygen-centered radicals have been probed by addition of a single solvating water molecule. While this water molecule always acts as a H-bond donor to the oxygen-centered radical itself, it can act as a H-bond donor or acceptor to the respective closed-shell parent |
|---|---|
| Description: | Date Revised 28.11.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27221 |