title: Co-complexes of ortho-dilithiated thiophenol or 2-trimethylsilylthiophenol with lithiated TMEDA molecules: synthesis, crystal structures and theoretical studies (TMEDA = N,N,N',N'-tetramethylethylenediamine).
abstract: When an excess of nBuLi was used in the ortho-dilithiation of thiophenol or 2-trimethylsilylthiophenol in the presence of TMEDA (TMEDA = N,N,N',N'-tetramethylethylenediamine), deprotonation of TMEDA occurred and crystals of [Li3{(2-S-C6H4)(CH2MeNCH2CH2NMe2)(TMEDA)}]2 (1) or [Li4{(2-S-3-SiMe3-C6H3)(CH2MeNCH2CH2NMe2)2(TMEDA)}] (2) were obtained. Molecular orbital calculations on gas-phase 1 and 2 at the DFT B3LYP/6-31G(d) level reproduce the experimental structures fairly well. In spite of the short Li...Li distances, total electron density representations do not support the existence of Li...Li interactions.
authors.affiliation: Department of Chemistry, Babes-Bolyai University, Kogalniceanu 1, RO-400084, Cluj-Napoca, Romania.
authors.forename: Alexandra
authors.initials: A
authors.lastname: Hildebrand
authors.forename: Peter
authors.initials: P
authors.lastname: Lönnecke
authors.forename: Luminita
authors.initials: L
authors.lastname: Silaghi-Dumitrescu
authors.forename: Ioan
authors.initials: I
authors.lastname: Silaghi-Dumitrescu
authors.forename: Evamarie
authors.initials: E
authors.lastname: Hey-Hawkins