Computational Design of a Lantern Organic Framework

This study employed a computational quantum chemistry approach to design lantern organic framework (LOF) materials. Using the density functional theory method with the B3LYP-D3/6-31+G(d) level theory, novel lantern molecules ranging from two to eight bridges made of sp³ and sp carbon atoms to connect circulene bases that have phosphorous or silicon as anchor atoms were made. It was found that five-sp³-carbon and four-sp-carbon bridges are optimal candidates for constructing the lantern framework in the vertical direction. Although circulenes can be stacked vertically, their resulting HOMO-LUMO gaps remain relatively unchanged, indicating their potential applications as porous materials and for host-guest chemistry. The electrostatic potential surface maps reveal that LOF materials are relatively electrostatically neutral overall.