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

The structure of the anti-aging agent J147 used for treating Alzheimer's disease

“…Frequency calculations show that all the reported structures are minima (number of imaginary frequencies = 0). Theoretical calculations of the absolute shieldings (, ppm) and their transformation into chemical shifts (, ppm) were carried out at the GIAO/B3LYP/6-311++G(d,p) level, as described in previous papers (Claramunt et al, 2006;Blanco et al, 2007;Infantes et al, 2018).…”

In situ tracking and characterisation of scorpionate ligands via11B-NMR spectroscopy

“…Scorpionate ligands are well known for their tunability and versatility, evident by their uses in exploratory coordination chemistry, 1-3 catalytic molecules as capping ligands [4][5][6] and more recently in lanthanide single molecule magnets. [7][8][9][10] Since scorpionate ligands are monoanionic, the most popular salts that are synthesised are either the potassium 1,11 or thallium(I) [11][12][13][14] salts, which bare no difference when characterising them, besides that of handling. The main means of characterising scorpionate ligands is usually achieved post synthesis via FTIR spectroscopy, 1 H and 13 C-NMR spectroscopy.…”