The stability of oxygen‐centered radicals and its response to hydrogen bonding interactions

Korotenko, Vasilii und Zipse, Hendrik (2024): The stability of oxygen‐centered radicals and its response to hydrogen bonding interactions. In: Journal of Computational Chemistry, Vol. 45, No. 2: pp. 101-114

Abstract

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.

• Item Type: Journal article
• Faculties: Chemistry and Pharmacy > Department of Chemistry
• Subjects: 500 Science > 540 Chemistry
• ISSN: 0192-8651
• Language: English