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• W2011574169 abstract "Inspired by the pioneering experimental characterisation of the all-metal aromatic unit Al42− in the bimetallic molecules MAl4− (M=Li, Na, Cu) and by the very recent theoretical design of sandwich-type transition-metal complexes [Al4MAl4]q− (q=0–2; M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W), we used density functional theory (DFT) calculations (B3LYP/6-311+G(d) to design a series of novel non-transition-metal sandwich complexes based on the all-metal aromatic unit Al42− and the main-group metals M (M=Li, Na, K, Be, Mg, Ca). The traditional homo-decked sandwich compounds [Al4MAl4]q− (without counterions) and (nM)q+[Al4MAl4]q− (with counterions M) (q=2–3, M=Li, Na, K, Be, Mg, Ca), although some of them are truly energy minima, have a much higher energy than many fused isomers. We thus concluded that it seems unlikely for Al42− to sandwich the main-group metal atoms in the homo-decked sandwich form. Alternatively, we proposed a new type of sandwich complex, namely hetero-decked sandwich compounds [CpMAl4]q−, that are the ground-state structures for each M both with and without counterions. It was shown that with the rigid Cp− partner, the all-metal aromatic unit Al42− might indeed act as a “superatom”. These new types of all-metal aromatic unit-based sandwich complexes await future experimental verification." @default.
• W2011574169 created "2016-06-24" @default.
• W2011574169 creator A5012545604 @default.
• W2011574169 creator A5028695621 @default.
• W2011574169 creator A5046175815 @default.
• W2011574169 date "2007-03-16" @default.
• W2011574169 modified "2023-10-18" @default.
• W2011574169 title "Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al42− and the Main-Group Metals M (M=Li, Na, K, Be, Mg, Ca)" @default.
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• W2011574169 doi "https://doi.org/10.1002/chem.200601223" @default.
• W2011574169 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17171736" @default.
• W2011574169 hasPublicationYear "2007" @default.
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