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The stability of oxygen-centered radicals and its response to hydrogen bonding interactions
Citation Link: https://doi.org/10.15480/882.15149
Publikationstyp
Journal Article
Date Issued
2024-01-15
Sprache
English
Author(s)
Korotenko, Vasilii
TORE-DOI
Volume
45
Issue
2
Start Page
101
End Page
114
Citation
Journal of Computational Chemistry 45 (2): 101-114 (2024)
Publisher DOI
Scopus ID
Publisher
Wiley
Peer Reviewed
true
The stability of various alkoxy/aryloxy/peroxy radicals, as well as TEMPO and triplet dioxygen (3O2) 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.
Subjects
ab initio calculations | hydrogen abstraction | hydrogen bonding | isodesmic equations | radicals | thermodynamic stability
DDC Class
541: Physical; Theoretical
543: Analytic
Publication version
publishedVersion
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