title: Insight into the structural characteristics of core-links and flat-aluminum tridecamers: a density functional theory study.
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.
authors.affiliation: School of Chemistry and Chemical Engineering, State Key Laboratory of Coordination Chemistry of China, Nanjing University, Nanjing, 210093, China.
authors.forename: Xiaoyan
authors.initials: X
authors.lastname: Jin
authors.forename: Wenjing
authors.initials: W
authors.lastname: Yang
authors.forename: Jie
authors.initials: J
authors.lastname: Tang
authors.forename: Yu
authors.initials: Y
authors.lastname: Yan
authors.forename: Wenjing
authors.initials: W
authors.lastname: Shi
authors.forename: Shuping
authors.initials: S
authors.lastname: Bi