The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation

Molecules

MariaCostanza Muraca¹  Angela Parise¹  Nino Russo¹  Tiziana Marino¹  Marirosa Toscano¹ 

[1] Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Cubo 14C, Via P. Bucci, 87036 Arcavacata di Rende, CS, Italy;

关键词: nonheme biomimetic;    potential energy surface;    density functional theory;    oxidative decarboxylation;   

DOI  :  10.3390/molecules25020328

来源: DOAJ

【 摘 要 】

The oxidative decarboxylation of the iron(II) α-hydroxy acid (mandelic acid) complex model, biomimetic of Rieske dioxygenase, has been investigated at the density functional level. The explored mechanism sheds light on the role of the α-hydroxyl group on the dioxygen activation. The potential energy surfaces have been explored in different electronic spin states. The rate-determining step of the process is the proton transfer. The oxidative decarboxylation preferentially takes place on the quintet state.

【 授权许可】

Unknown