Results 11 to 20 of about 7,476,383 (306)
Chemical Shift Tensors – Why Should We Care? [PDF]
CHIMIA, 2019 Chemical shift tensors give valuable insights into the nature and the relative energy of frontier orbitals and their analysis allows for rationalizing the reactivities of molecules. In this article, we point out the principles that allow for the
Christopher P. Gordon +1 more
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Measurements of Proton Chemical Shift Anisotropy
Chinese Journal of Magnetic Resonance, 2018 1H chemical shift anisotropy (CSA) measurements are useful for understanding molecule structure and dynamics. However, technically it remains a challenge due to strong 1H-1H homonuclear dipolar coupling interaction and relatively small 1H chemical shift ...
GE Yu-wei +3 more
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Machine learning full NMR chemical shift tensors of silicon oxides with equivariant graph neural networks [PDF]
, 2022 The nuclear magnetic resonance (NMR) chemical shift tensor is a highly sensitive probe of the electronic structure of an atom and furthermore its local structure.
Kristin, Persson +2 more
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Chemical Shift Standards for 199Hg NMR Spectroscopy, Twenty-Five Years Later [PDF]
, 2022 While mercury-199 NMR is a well-established tool for elucidating details of coordination chemistry in biochemical and inorganic complexes, historically the technique has been associated with the use of the extremely toxic chemical, dimethylmercury, as a ...
Thomas, O\u27Halloran +5 more
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Classifying and understanding the reactivities of Mo based alkyne metathesis catalysts from 95Mo NMR chemical shift descriptors [PDF]
, 2022 The most active alkyne metathesis catalysts rely on well-defined Mo alkylidynes, X3MoCR (X = OR), in particular the recently developed canopy catalyst family bearing silanolate ligand sets.
Alois, Fürstner +9 more
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Detecting Reactive Products in Carbon Capture Polymers with Chemical Shift Anisotropy and Machine Learning [PDF]
, 2023 Aminopolymers are attractive sorbents for CO2 direct air capture applications as their amines readily react with atmospheric levels of CO2 to form chemisorbed species. The identity of the chemisorbed species varies upon experimental conditions like amine
Sichi , Li +3 more
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Chemical shifts in biomolecules [PDF]
Current Opinion in Structural Biology, 2013 NMR chemical shifts are sensitive probes of structure and dynamics in proteins. Empirical models, based on a large database of measured shifts, take an input structure and provide increasingly accurate estimates of the corresponding shifts. Quantum chemical calculations can provide the same information, with greater generality but (currently) with less
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Spectral Analyses and Structural Elucidation of Azilsartan
Chinese Journal of Magnetic Resonance, 2019 Azilsartan is a novel AT-1 angiotensin Ⅱ receptor blocker, which reduces blood pressure mildly without the side effect of cough. The drug is believed to have a large market potential. In this study, the drug was analyzed by ultraviolet spectroscopy (UV),
WANG Ya-lan +2 more
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Spectroscopy, Crystal and Molecular Structures of New 4-Acylpyrazolone Dinitrophenylhydrazones
Crystals, 2016 Still looking at the development of new materials with unique properties and taking advantage of the nucleophilic properties of amines to form stable azomethines, dinitrophenylhydrazine was reacted with 4-ethyl-5-methyl-2-phenyl-pyrazol-3-one and then ...
Omoruyi G. Idemudia, Eric C. Hosten
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Membranes, 2021 The results of NMR, and especially pulsed field gradient NMR (PFG NMR) investigations, are summarized. Pulsed field gradient NMR technique makes it possible to investigate directly the partial self-diffusion processes in spatial scales from tenth micron ...
Vitaliy I. Volkov +5 more
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