Insight into the structural characteristics of core-links and flat-aluminum tridecamers: A density functional theory study

Abstract

The structures of core-links Al₁₃ (C-Al₁₃) and flat-Al₁₃ (F-Al₁₃) 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-Al₁₃⁹⁺ was optimized with the consideration of solvent effect and the ²⁷Al NMR chemical shifts using Hartree Fock GIAO and B3LYP GIAO methods were computed respectively; (2) the optimization of F-Al₁₃¹⁵⁺ was also performed and the ²⁷Al NMR chemical shifts were obtained using the same methods as above; (3) the structural parameters of a series of typical aluminum species (Al³⁺, AlOH²⁺, AlF²⁺, Al₂⁴⁺, Al₆⁶⁺, K-Al₁₃⁷⁺, C-Al₁₃⁹⁺ and F-Al₁₃¹⁵⁺) were compared.