AEOL-11203 / Aeolus - LARVOL DELTA

Reduction of peroxynitrite by some manganoporphyrins of AEOL series: DFT approach with dispersion correction and NBO analysis. (PubMed, J Inorg Biochem) - "Reductive oxygen atom cleavage from peroxynitrite (ONOO) to form NO in aqueous solution by some AEOL compounds (AEOL-10113, AEOL-10150, AEOL-11114 and AEOL-11203) was studied by DFT/M06-2X computations with D3 dispersion correction and gCP (geometrical counterpoise correction) for basis set superposition error. In AEOL compounds and their association complexes with ONOO, Mn atom prefered the high spin state (S = 2) to the intermediate spin state (S = 1). Natural bond orbital analysis showed that electron transfer from the most negative oxygen atom in ONOO to Mn atom in MnP has the biggest interaction energy among all kinds of donor-acceptor interactions between ONOO and MnP."

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