The structures of two scorpionates: thallium tetrakis(3-phenyl-1H-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1H-pyrazol-1-yl)borate.
The 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. The13C and15N 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.
Departamento de Cristalografía y Biología Estructural, Instituto de Química-Física Rocasolano, CSIC, Serrano 119, Madrid 28006, Spain.
Lourdes
L
Infantes
Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey 9, Madrid 28040, Spain.
Rosa M
RM
Claramunt
Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey 9, Madrid 28040, Spain.
Dionisia
D
Sanz
Instituto de Química Médica, CSIC, Juan de la Cierva 3, Madrid 28006, Spain.
Ibon
I
Alkorta
Instituto de Química Médica, CSIC, Juan de la Cierva 3, Madrid 28006, Spain.
José
J
Elguero
complementary techniques; conformation; coordination chemistry; crystal structure; scorpionate; solid-state NMR; tetrakis(1H-pyrazol-1-yl)borate