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The structures of two scorpionates: Thallium tetrakis(3-phenyl-1H-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1H-pyrazol-1-yl)borate

AuthorsInfantes, L. ; Claramunt, Rosa M.; Sanz, Dionisia; Alkorta, Ibon ; Elguero, José
Issue Date2016
CitationActa Crystallographica Section C: Structural Chemistry 72: 819- 825 (2016)
AbstractThe introduction of poly(1H-pyrazolyl)borate anions, better known as scorpionates, as negatively charged ligands for a great diversity of metal cations has had a tremendous influence in coordination chemistry. The structures of two salts of tetrakispyrazolylborate, namely [tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I), [Tl(C36H28BN8)], and catena-poly[potassium-[μ2-tetrakis(3-cyclopropyl-1H-pyrazol-1-yl)borato]], [K(C24H28BN8)] n , have been determined at 296-K in the monoclinic P21/c and C2/c space groups, respectively. In their crystal structures, the thallium salt presents discrete molecular motifs, while the potassium salt shows infinite polymeric chains. The C and N CPMAS (cross polarization magic angle spinning) NMR spectra of these compounds were recorded and the chemical shifts compared with theoretically calculated ones at the GIAO/B3LYP/6-311++G(d,p) level. Both techniques are complementary and mutually consistent.
Identifiersdoi: 10.1107/S2053229616007385
issn: 2053-2296
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