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

Published in: Journal of computational chemistry (2023)

The stability of various alkoxy/aryloxy/peroxy radicals, as well as TEMPO and triplet dioxygen ( 3 O 2 ) has been explored at a variety of theoretical levels. Good correlations between RSE theor and RSE exp 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.

Keyphrases

density functional theory
molecular dynamics simulations
molecular dynamics
energy transfer
molecular docking
transition metal
quantum dots