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

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. © 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.

Citation

Vasilii Korotenko, Hendrik Zipse. The stability of oxygen-centered radicals and its response to hydrogen bonding interactions. Journal of computational chemistry. 2024 Jan 15;45(2):101-114

PMID: 37747356

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