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Updated: May 27, 2026
Synthesis of Single-Crystalline Core-Shell Metal-Organic Frameworks
Published on: February 10, 2023
Insight into the structural characteristics of core-links and flat-aluminum tridecamers: a density functional theory
Xiaoyan Jin1, Wenjing Yang, Jie Tang
1School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China, Nanjing University, Nanjing, 210093, China.
Abstract:
The structures of core-links Al(13) (C-Al(13)) and flat-Al(13) (F-Al(13)) complexes in aqueous solution have been investigated using density functional theory (DFT) at the level of B3LYP/6-31G(d). The present work focuses on the following three aspects: (1) C-Al(13)(9+) was optimized with the consideration of solvent effect and the (27)Al NMR chemical shifts using Hartree Fock GIAO and B3LYP GIAO methods were computed respectively; (2) the optimization of F-Al(13)(15+) was also performed and the (27)Al NMR chemical shifts were obtained using the same methods as above; (3) the structural parameters of a series of typical aluminum species (Al(3+), AlOH(2+), AlF(2+), Al(2)(4+), Al(6)(6+), K-Al(13)(7+), C-Al(13)(9+) and F-Al(13)(15+)) were compared.
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