Abstract
NMR studies and DFT chemical shift calculations of (−)-sparteine−phenyllithium (PhLi) complexes are reported. It is found that PhLi forms a tetrameric ladder complex in diethyl ether (Et2O) solution complexed by (−)-sparteine. The tetrameric ladder core is terminated by (−)-sparteine ligands. Tetrahydrofuran (THF) coordinates more strongly to PhLi than (−)-sparteine; thus in THF solvent only the THF-solvated PhLi dimers are observed, while (−)-sparteine is free in solution. However, addition of substoichiometric quantities of THF to the Et2O solution of the (−)-sparteine-solvated PhLi ladder tetramer results in PhLi dimers solvated by one (−)-sparteine and one THF molecule. GIAO DFT calculations on model systems at the B3LYP(6-311+G(d,p))//B3LYP(6-31+G(d) level of theory provide details regarding the solvation at lithium in these complexes, which supports the NMR results.
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