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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.
8 kwi 2020 · To understand the evolution of the signatures of water and other small molecules in complex environments, this work explores the thermally-perturbed NMR properties of water in detail by in...
1 cze 2023 · The effects caused by the interaction with graphene-like layers on the 1 H NMR spectra of water molecules adsorbed onto porous carbon materials were investigated by a combination of shielding calculations using density functional theory (DFT) and 1 H NMR experiments.
30 wrz 2010 · The precise and detailed chemical shift of gas-phase hydrogen molecules was successfully determined by 1 H nuclear magnetic resonance (NMR), avoiding the intervention of neighboring molecules such as in hydrogen occluding materials (free hydrogen). The measurement was conducted with double walled NMR sample tube taking into consideration the ...
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 ...
23 lis 2020 · In this reporting period Aucar and Aucar 34 reviewed developments in absolute shielding scales for NMR spectroscopy. At the beginning of NMR the basic parameter, the nuclear magnetic shielding tensor, σ, was derived from a combined experimental (microwave spectroscopy) and theoretical approach.
