Iron-mediated lipid peroxidation (IMLP) is implicated in cutaneous aging and in several classes of diseases, including cancer, autism and Alzheimer’s. Despite over 50 years of investigation into IMLP, its mechanism is still not well understood. In order to elucidate IMLP’s highly pervasive nature, it is necessary to understand its mechanism in detail. Toward this goal, we use <i>ab initio</i> electronic structure theory to investigate the thermodynamic and mechanistic properties of IMLP. In addition, previous work suggests that the initial step of IMLP proceeds via a spin-forbidden pathway. Thus, we calculate key quantities for the spin-forbidden process, such as the minimum energy crossing point (MECP) and spin-orbit coupling between states of interest in addition to more standard quantum chemical techniques in other steps.

Modeling of reactive oxygen species using ab initio methods

254th National Meeting (2017)

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