The radical scavenging activity of monosubstituted iminostilbenes: Theoretical insights

The radical scavenging activity of 4-mercaptoimidazole: theoretical insights into the mechanism, kinetics and solvent effects

“…[31][32][33] IRC (intrinsic reaction coordinate) computations were performed at the M06-2X/6-311++G(d,p) level of theory. The intrinsic bond orbital (IBO) analysis was conducted utilizing the PBE/def2-TZVPP approach and the IBO localization scheme of Knizia et al [34][35][36][37] The atoms in molecules (AIM) analysis was performed using the AIMALL code. 38,39 3.…”

“…In most instances, no distinction is made between formal hydrogen transfer (FHT) and direct hydrogen atom transfer (HAT); however, the FHT can alternatively follow a pathway known as proton-coupled electron transfer (PCET), in which the proton and electron are provided by different molecules. Thus, the H-abstraction of the N-H and S-H bonds by HO /HOO radicals was assessed using the intrinsic bond orbital (IBO) analysis, [34][35][36][37] and the results are depicted in Fig. 6.…”