NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning
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A series of salts composed of the coordinatively unsatd. areneruthenium β-diketiminato cation and different anions, [(η6-C6H6)Ru(ArN:CMeCHCMe:NAr)][X] (1-4; Ar = 2,6-dimethylphenyl; X = OTf-, BF4-, PF6-, BPh4-) and [(η6-C6H6)Ru(ArN:CMeCHCMe:NAr)][BArF4] [5 ...
DFT methods in combination with NMR spectroscopy are used to investigate possible variants of the mol. structure of the ion pairs of the ionic liq. (IL) 1-ethyl-3-methylimidazolium tetrafluoroborate, [EMIM][BF4], in dichloromethane. According to the comput ...
The article shows results of FT-IR and 1H NMR study for azeotrope diethyl amine–acetone. Changes in chemical shifts and vibrational frequencies for pure diethyl amine, pure acetone and their azeotrope were obtained. The unit-structure of cluster has been s ...
The molecular dynamics of [-SiDMe(2)] grafted on two amorphous silica materials, mesoporous SBA and non-porous Aerosil, was investigated by deuteron ((2)H) solid-state NMR spectroscopy. Quadrupole echo (QE), quadrupole Carr-Purcell-Meiboom-Gill (QCPMG) and ...
New heterobinuclear lanthanide complexes with benzoxazole-substituted 8-hydroxyquinolines, [Ln(ligand)2(μ-ligand)2Na] (Ln: Yb, Lu), have been prepared and their structure established by X-ray crystallography, 1H NMR spectroscopy, and photophysical studies. ...
A protocol for the structure determination of powdered solids at natural abundance by NMR is presented and illustrated for the case of the small drug molecule thymol. The procedure uses proton spirt-diffusion data front two-dimensional NMR experiments ill ...
A novel trans-platinum(II) complex bearing one dimethylamine (dma) and one methylamine (ma) ligand, namely trans-[PtCl2(dma)(ma)], recently synthesised and characterised in our laboratory, displayed relevant antiproliferative properties in vitro, being mor ...
alpha-D-Galactosyl)phenylmethane (1). (alpha- and beta-D-galactosyl)-(difluoro)phenylmethane (2 and 3) have been prepared and their conformations in solution were described by using a combination of force-field calculations and NMR spectroscopic studies. G ...
Homonuclear helicates with rare-earth-metal(III) ions or heteronuclear derivatives with rare-earth-metal and aluminium or zinc centres are obtained in alkali-metal-templated selfassembly processes from isobutenylidene- bridged homoditopic bis(2-carb-Gamido ...
Reliable quantification of the macromolecule signals in short echo-time H-1 MRS spectra is particularly important at high magnetic fields for an accurate quantification of metabolite concentrations (the neurochemical profile) due to effectively increased s ...
