Cavity partition and functionalization of a [2+3] organic molecular cage by inserting polar PO bonds

Abstract

The cavity of a [2+3] organic molecular cage was partitioned and functionalized by inserting inner-directed PO bonds, which shows CO₂ capture and CH₄ exclusion due to the size-matching and polarity effects. Computational results demonstrate that the successful segmentation via polar PO bonds facilitates the CO₂ molecules to reside selectively inside the cavity.