Nguyen Lam H, Truong Thanh N
Institute for Computational Science and Technology, Ho Chi Minh City 700000, Vietnam.
Faculty of Chemistry, University of Science, Ho Chi Minh City 700000, Vietnam.
ACS Omega. 2023 Jun 22;8(26):24053-24063. doi: 10.1021/acsomega.3c03036. eCollection 2023 Jul 4.
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 sp and sp carbon atoms to connect circulene bases that have phosphorous or silicon as anchor atoms were made. It was found that five-sp-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.
本研究采用计算量子化学方法设计灯笼状有机框架（LOF）材料。使用密度泛函理论方法，在B3LYP-D3/6-31+G(d)水平理论下，制备了由sp和sp碳原子构成的两桥至八桥的新型灯笼状分子，用于连接以磷或硅作为锚定原子的轮烯基。研究发现，五sp-碳桥和四sp-碳桥是在垂直方向构建灯笼框架的最佳候选结构。尽管轮烯可以垂直堆叠，但其产生的最高占据分子轨道-最低未占分子轨道（HOMO-LUMO）能隙相对保持不变，这表明它们在多孔材料和主客体化学方面具有潜在应用。静电势表面图显示，LOF材料总体上相对电中性。
