Computational Design of a Lantern Organic Framework

Abstract

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.