Search results for "NMR"
showing 10 items of 1575 documents
MUSCLE BIOENERGETIC ABNORMALITY IN MYOTONIC-DYSTROPHY - A SECONDARY MITOCHONDRIAL DISORDER
1993
International audience; Abstract: The thenar muscles and gastrocnemius of a patient with myotonic dystrophy were investigated, at rest, by phosphorus nuclear magnetic resonance spectroscopy. A decrease in phosphocreatine level and an increase in inorganic phosphate and phosphodiester levels were found in the gastrocnemius, which was clinically spared, whilst the thenar muscles, which were wasted and affected by myotonia, exhibited only an increased inorganic phosphate level and an elevated pH. These findings were comparable with those found in other muscular disorders, such as Duchenne's and Becker's dystrophies, as well as in limb girdle dystrophy. They suggested that the abnormalities obs…
How does composition of model cheeses affect sodium and aroma release?
2011
International audience
1H NMR global diatropicity in copper hydride complexes
2022
Understanding the magnetic response of electrons in nanoclusters is essential to interpret their NMR spectra thereby providing guidelines for their synthesis towards various target applications. Here, we consider two copper hydride clusters that have applications in hydrogen storage and release under standard temperature and pressure. Through Born–Oppenheimer molecular dynamics simulations, we study dynamics effects and their contributions to the NMR peaks. Finally, we examine the electrons’ magnetic response to an applied external magnetic field using the gauge-including magnetically induced currents theory. Local diatropic currents are generated in both clusters but an interesting global …
Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products.
2004
The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-polarity natural products singularly containing 10–20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations and in the following single-point 13C GIAO calculations of the NMR chemical shifts. The geometries of the involved species were optimized at the PM3, HF, B3LYP and mPW1PW91 levels whereas the 13C NMR parameters were determined at the HF, B3LYP and mPW1PW91 levels. Different combinations of basis sets were also tested. The consistency and efficiency of the considered combinations of geometry optimi…
Four-Component Relativistic DFT Calculations of C-13 Chemical Shifts of Halogenated Natural Substances
2015
We have calculated the (13) C NMR chemical shifts of a large ensemble of halogenated organic molecules (81 molecules for a total of 250 experimental (13) C NMR data at four different levels of theory), ranging from small rigid organic compounds, used to benchmark the performance of various levels of theory, to natural substances of marine origin with conformational degrees of freedom. Carbon atoms bonded to heavy halogen atoms, particularly bromine and iodine, are known to be rather challenging when it comes to the prediction of their chemical shifts by quantum methods, due to relativistic effects. In this paper, we have applied the state-of-the-art four-component relativistic density funct…
Acidity and basicity of primaryN-phenylnitramines: catalytic effect of protons on the nitramine rearrangement
2002
Para-substituted N-phenylnitramines were prepared either by oxidation of diazonium salts or by nitration under alkaline or acidic conditions. Isotopic [15N-NO2] labelling indicated that the bands characteristic of the N-nitro group appear in the 1318–1323 and 1585–1607 cm−1 regions. In the nitrogen NMR spectra, the nitramino group gives two resonances at −193 ± 3 (NH) and −32 ± 3 ppm (NO2). The chemical shifts in proton and carbon NMR spectra are predictable, based on increments and the additivity rule. The spectral data indicate the lack of conjugation between the nitramino group and another substituent bound to the ring. It seems to contradict the well-known fact that substituents strongl…
Noble Gases as Magnetic Probes in Fullerene Chemistry
2016
Since the early 1990s of the previous century, the use of magnetic active noble gas atom to indirectly probe the size and symmetry of fullerene cage has been reviewed. Molecular modeling of nuclear shielding (and chemical shift) using gauge-including atomic orbital (GIAO) approach at several levels of theory, including Hartree–Fock (HF), density functional theory (DFT), and coupled cluster (CC), is discussed. The advantage of using GIAO calculation to predict and closely reproduce experimental 3He and 129Xe NMR spectra is shown.
Comparison between NMR and MIP in characterizing porosity of limestone used in Cultural Heritage,
2015
Limestone with different porosity are used extensively as a sculptural and architectural stone in artistic-architectural field. As it is known, this kind of material is subjected to physico-chemical decay that involves the loss of surface and in-depth cohesion [1]. Consolidation interventions are performed in order to preserve building and decorative surfaces of architectural monuments, to reduce their degradation rate and to improve cohesion and adhesion in the stone [2]. Porosity of stone and pore size distribution are important factors to evaluate the effectiveness of a consolidation treatment and they are normally performed using a single technique such as mercury intrusion porosimetry,…
Ceiba speciosa (A. St.-Hil.) Seeds Oil: Fatty Acids Profiling by GC-MS and NMR and Bioactivity
2020
This study aimed to evaluate the chemical composition by gas chromatography-mass spectrometry (GC-MS) and Nuclear Magnetic Resonance (NMR) analyses, the antioxidant activities evaluated by different in vitro assays namely 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2&prime
Structure ofD-ribonic acid-dimethyltin(IV) in coordinating solvents: an experimental and DFT119Sn NMR study
2006
We have investigated a newly synthesized complex of D-ribonic acid with dimethyltin(IV). The structure of the complex in solution has been characterized by means of 1 H, 13 C, and 119 Sn NMR and by DFT calculations. The comparison of experimental and computational results allowed the determination of the stable conformation in solution as well as the detection of a dimerization process. Moreover, evidence is given of active coordination of the metal by the solvent.