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2 cze 2024 · Gas phase studies permit the withdrawal of intermolecular contributions from shielding and obtaining the magnetic shielding data in isolated molecules. The shielding determination in molecules is possible using at least three methods delivering the reference shielding standards for selected nuclei.
29 lis 2023 · Theoretical prediction of NMR shielding tensor, as well as indirect spin–spin coupling could be highly accurate in case of small to medium size molecules, mainly in case of high-level coupled cluster methods, applying large and specially designed basis sets.
15 gru 2020 · In summary, our results show that all considered explicit and implicit solvent models provide the correct deshielding tendency of the gas-water 15 N NMR shift of FMA. Also the models that lack inclusion of explicit solvent hydrogen bonds underestimate the total gas-water 15 N NMR shift of FMA.
1 cze 2023 · Experimental 1 H NMR spectra were recorded for different water-containing carbon materials (activated carbons and milled graphite samples); the 1 H NMR signals due to adsorbed water in these materials showed a strong shielding effect caused by the electron currents present in the graphene-like layers.
8 kwi 2020 · Spectroscopic interpretation challenges from water arise due to the high mobility of the molecule and its affinity for hydrogen bonding interactions which result in a dramatic...
Nuclear magnetic resonance (NMR) shielding tensors for the oxygen and hydrogen nuclei, as well as nuclear quadrupole coupling tensors for the oxygen and deuterium nuclei of water in the liquid and gaseous state, are calculated using Hartree−Fock and density functional theory methods, for snapshots sampled from Car−Parrinello molecular ...
24 paź 2023 · An appropriate example in an NMR experiment is to consider the different environments around fat and water molecules, which come from their diverse structures. As we present in Fig. 6.3 (a), the oxygen atom in the water molecule reduces the electron shielding around the hydrogen nucleus.
