Abstract
5‐Diphenylphosphinoacenaphth‐6‐yllithium, 5‐Ph2P‐Ace‐6‐Li, was isolated and fully characterized as the tetranuclear (5‐Ph2P‐Ace‐6‐Li)4·4toluene and as the dinuclear (5‐Ph2P‐Ace‐6‐Li·OEt2)2·toluene by X‐ray crystallography and 7Li MAS and 31P MAS NMR spectroscopy. The structure and stability in solution in the presence of donor additives including Et2O, THF, DME, TMEDA, and DABCO were assessed by 1H, 7Li, 13C, and 31P NMR spectroscopy. The bonding in 5‐Ph2P‐Ace‐6‐Li and 5‐Ph2P‐Ace‐6‐Li·TMEDA (both optimized in the gas phase) as well as (5‐Ph2P‐Ace‐6‐Li·OEt2)2 and (5‐Ph2P‐Ace‐6‐Li)4 (adopted from the X‐ray structures and optimized) were investigated by DFT calculations and real‐space bonding indicator (RSBI) analyses including atoms‐in‐molecules (AIM), non‐covalent interactions (NCI) index, and electron localizability indicator (ELI‐D) methods.
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