The selective oxidation of hydrocarbons towards value-added oxygenated products under mild conditions has attracted substantial interest.N-Hydroxyimides are one particular class of catalytic systems in the concerned field [1].Our recent effort focuses on the rational design of new multi-nitroxyl organocatalysts with more powerful reactivity for aerobic oxidation theoretically[2,3] via systematic analysis of some important geometrical,electronic,and thermochemical properties and catalytic activities of yet-to-be-synthesized catalysts,Our results reveal that increasing the reactive hydroxyimide groups on the same aromatic ring,or doped N atoms or ionic-pair groups onto the aromatic ring,can improve catalytic reactivity,whereas appropriate enlargement of conjugated aromatic systems results in unchanged activity.These results may serve as a route towards conjugated heterogeneous species with multiple hydroxyimide groups with enhanced oxidative reactivity towards hydrocarbons,which will be investigated in our future work.