The AEOL series of manganoporphyrins (MnP; AEOL compounds were named by US Aeolus pharmaceuticals) designed as superoxide dismutase mimic are well-known for their powerful catalytic activity to neutralize reactive oxygen and nitrogen species. Reductive oxygen atom cleavage from peroxynitrite (ONOO⁻) to form NO₂ 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. DFT computation showed that AEOL-10150 can form the most stable association complex {MnP^…OONO} among four AEOL models. AEOL-10150 complex with ONOO⁻ has the lowest deformation energy. 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.

AEOL 系列锰卟啉（MnP；AEOL 化合物由美国 Aeolus 制药公司命名）设计为超氧化物歧化酶模拟物，以其强大的催化活性而闻名，可中和活性氧和氮物种。使用 D3 分散体通过 DFT/M06-2X 计算研究了一些 AEOL 化合物（AEOL-10113、AEOL-10150、AEOL-11114 和 AEOL-11203）从过氧亚硝酸盐 (ONOO ^- ) 中还原氧原子裂解形成水溶液中的NO ₂基组叠加误差的校正和 gCP（几何平衡校正）。DFT 计算表明 AEOL-10150 可以形成四种 AEOL 模型中最稳定的结合复合物 {MnP ^... OONO}。AEOL-10150 复杂与 ONOO ^-具有最低的变形能。在AEOL化合物及其与ONOO ^-的缔合复合物中，Mn原子更喜欢高自旋态（S = 2）而不是中间自旋态（S = 1）。自然键轨道分析表明从最负的氧原子在ONOO该电子转移^-在锰过氧化物酶与Mn原子已ONOO之间各种供体-受体相互作用的中最大的相互作用能^-和锰过氧化物酶。