A theoretical NMR study of selected benzazoles: Comparison of GIPAW and GIAO‐PCM (DMSO) calculations
Sign Up to like & getrecommendations! Published in 2018 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4674
Abstract: This paper compares the absolute shieldings obtained by gauge‐including‐projected‐augmented‐wave (GIPAW) to those obtained by gauge‐invariant atomic orbital/Becke, 3‐parameter, Lee‐Yang‐Parr (GIAO/B3LYP)/6–311++G(d,p)‐polarizable continuum model (PCM, dimethyl sulfoxide) for nine benzazoles (benzimidazoles, indazoles, and benzotriazoles) recorded in the… read more here.
Keywords: nmr study; study selected; giao; gipaw ... See more keywords
A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles
Sign Up to like & getrecommendations! Published in 2019 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4824
Abstract: The NMR chemical shifts of two azoles and one benzazole whose crystal structures present polymorphism have been computed using the GIPAW approach. 15N and 13C nuclei have been studied. Statistical analysis of the computed 13C… read more here.
Keywords: nmr study; chemical shifts; crystal structures; theoretical nmr ... See more keywords
Protein 19F-labeling using transglutaminase for the NMR study of intermolecular interactions
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Biomolecular NMR"
DOI: 10.1007/s10858-017-0125-6
Abstract: The preparation of stable isotope-labeled proteins is important for NMR studies, however, it is often hampered in the case of eukaryotic proteins which are not readily expressed in Escherichia coli. Such proteins are often conveniently… read more here.
Keywords: nmr study; 19f labeling; using transglutaminase; protein 19f ... See more keywords
1H and 19F NMR study of the processes of dissociation of complexes Tm3+ and Ho3+ with ciprofloxacin
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2021.109776
Abstract: Abstract The thermodynamics and kinetics of the dissociation processes of the Tm3+ and complexes with ciprofloxacin were studied by 1H and 19F NMR (at different temperatures). This is one of the few studies on the… read more here.
Keywords: nmr study; study processes; tm3 ho3; dissociation ... See more keywords
A crystallographic and solid-state NMR study of 1,4-disubstituted 2,5-diketopiperazines
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.130157
Abstract: Abstract p-Disubstituted phenyldiketopiperazines 1 (R = H), 2 (R = NO2) and 3 (R = -N(CH3)2) were synthesized and characterized by NMR in solution and IR spectroscopy. The identity of the compounds was confirmed and their fragmentation analyzed by ESI-MS and… read more here.
Keywords: nmr study; spectroscopy; crystallographic solid; state nmr ... See more keywords
NMR Study on the Roles of Li+ in the Cellulose Dissolution Process
Sign Up to like & getrecommendations! Published in 2018 at "ACS Sustainable Chemistry & Engineering"
DOI: 10.1021/acssuschemeng.8b04177
Abstract: LiOH/urea aqueous solvent is a very efficient system to dissolve cellulose. However, there is still no mature theory to explain the roles of the Li+ ions in improving the dissolution ability of cel... read more here.
Keywords: roles cellulose; nmr study; study roles; cellulose dissolution ... See more keywords
NMR Study on Laccase Polymerization of Kraft Lignin Using Different Enzymes Source
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24032359
Abstract: The usage of laccases is a sustainable and environmentally friendly approach to modifying the Kraft lignin structure for use in certain applications. However, the inherent structure of Kraft lignin, as well as that resulting from… read more here.
Keywords: lignin; kraft lignin; nmr study; laccase ... See more keywords