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- W4381805897 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." @default.
- W4381805897 created "2023-06-24" @default.
- W4381805897 creator A5026596166 @default.
- W4381805897 creator A5032510248 @default.
- W4381805897 date "2023-06-22" @default.
- W4381805897 modified "2023-09-25" @default.
- W4381805897 title "Computational Design of a Lantern Organic Framework" @default.
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- W4381805897 doi "https://doi.org/10.1021/acsomega.3c03036" @default.
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