Polynitrocubanes are one of the most important derivatives of cubane.
多硝基立方烷是立方烷的重要衍生物之一。
Polynitrocubanes are one of the most important derivatives of cubane and belong to the new type of high energetic density materials (HEDM) with high strain and cage structure.
Though cubane-like clusters show little values, our calculations indicate that it is possible to obtain NLO crystals with large values by further appropriate molecular design.