The structure of four thallium tris(1H-pyrazol-1-yl)hydroborates in the solid state by X-ray crystallography and in solution by NMR and DFT-GIAO calculations

• Published in: Inorganica Chimica Acta Vol. 483; pp. 402 - 410
• Main Authors: Infantes, Lourdes, Moreno, José M., Claramunt, Rosa M., Sanz, Dionisia, Alkorta, Ibon, Elguero, José
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01-11-2018; Elsevier Science Ltd
• Subjects: Crystal structure; Crystallography; Density functional theory; GIAO calculations; Ligands; Mathematical analysis; NMR; Nuclear magnetic resonance; Organic chemistry; Pyrazole; Pyrazolylborates; Scorpionates; Steric effects; Thallium; X ray analysis; X-rays; NMR; GIAO calculations; Crystallography; Pyrazolylborates; Scorpionates
• ISSN: 0020-1693; 1873-3255
• DOI: 10.1016/j.ica.2018.08.009

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•New scorpionates are 333 derivatives due to equilibration between other isomers.•The four new structures correspond to racemates with Z′ = 1/3, 1/2 and 1.•The new structures have been compared with those reported in the CSD.•Steric effects and anomalies on N-Tl-N angles and Tl-N bond lengths were discussed.•Literature chemical shifts have been compared with GIAO/B3LYP calculated ones.
The crystal and molecular structures of four thallium tris(1H-pyrazol-1-yl)hydroborates have been determined by X-ray analysis and compared with those recorded in the literature. The geometry of the pyrazole ring, steric effects of the substituents at position 3, packing and other characteristics of the crystals are discussed. Density Functional Theory-Gauge Invariant Atomic Orbital (DFT-GIAO) calculations have been carried out to determine the chemical shifts of the four compounds; they have been compared with experimental values finding an agreement excellent.