ELECTRONIC-STRUCTURE;
ACTIVE INTERMEDIATE;
AQUA COMPLEXES;
METAL-ION;
OXIDATION;
IRON;
REMOVAL;
WATER;
H2O2;
PHARMACEUTICALS;
D O I:
10.1021/jp512826f
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
DFT calculations concerning the plausible mechanism of Fenton-like reactions catalyzed by Fe(II) and Co(II) cations in the presence of carboxylate ligands suggest that hydroxyl radicals are not formed in these reactions. This conclusion suggests that the commonly accepted mechanisms of Fenton-like reactions induced oxidative stress and advanced oxidation processes have to be reconsidered.