title: Molecular structures of tris(2-mercapto-1-tert-butylimidazolyl)hydroborato and tris(2-mercapto-1-adamantylimidazolyl)hydroborato sodium complexes: analysis of [Tm(R)] ligand coordination modes and conformations.
abstract: The tris(mercaptoimidazolyl)hydroborato complexes, [κ(3)-S2H-Tm(Bu(t))]Na(THF)3 and [κ(3)-S2H-Tm(Ad)]Na(THF)3, which feature t-butyl and adamantyl substituents, have been synthesized via the reactions of the respective 1-R-1,3-dihydro-2H-imidazole-2-thiones with NaBH4 in THF (R = Bu(t), 1-Ad). X-ray diffraction studies indicate that the compounds are monomeric and that the [Tm(R)] ligands coordinate to the metal in a κ(3)-S2H manner via two of the sulfur donors and the hydrogen attached to boron, a combination that is unprecedented for sodium derivatives. Analysis of the tris(mercaptoimidazolyl)hydroborato compounds that are listed in the Cambridge Structural Database has allowed for the formulation of a set of criteria that enables κ(x)-S(x) and κ(x+1)-S(x)H coordination modes to be identified. Furthermore, the various κ(x)-S(x) and κ(x+1)-S(x)H coordination modes have also been analyzed with respect to the conformations of the [Tm(R)] ligands, which differ by rotation of the imidazolethione moieties about the B-N bond.
authors.affiliation: Department of Chemistry, Columbia University, New York, New York 10027, USA. parkin@columbia.edu.
authors.forename: Ava
authors.initials: A
authors.lastname: Kreider-Mueller
authors.forename: Yi
authors.initials: Y
authors.lastname: Rong
authors.forename: Jonathan S
authors.initials: JS
authors.lastname: Owen
authors.forename: Gerard
authors.initials: G
authors.lastname: Parkin