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The stability of oxygen-centered radicals and its response to hydrogen bonding interactions
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DOI：10.1002/jcc.27221.png)
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Abstract
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The stability of various alkoxy/aryloxy/peroxy radicals, as well as TEMPO and triplet dioxygen (O-3(2)) 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.
Keywords:
ab initio calculations
hydrogen abstraction
hydrogen bonding
isodesmic equations
radicals
thermodynamic stability
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