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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

AuthorsInfantes, L. ; Moreno, José M.; Claramunt, Rosa M.; Sanz, Dionisia; Alkorta, Ibon ; Elguero, José
GIAO calculations
Issue Date2018
CitationInorganica Chimica Acta 483: 402-410 (2018)
AbstractThe 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.
Publisher version (URL)http://dx.doi.org/10.1016/j.ica.2018.08.009
Identifiersdoi: 10.1016/j.ica.2018.08.009
issn: 0020-1693
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