Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful experimental tools to probe the local atomic order of a wide range of solid-state compounds. However, due to the complexity of the related spectra, in particular for amorphous materials, their interpretation in terms of structural information is often challenging. These difficulties can be overcome by combining molecular ...

Sulforaphane, an isothiocyanate found in broccoli and other cruciferous vegetables. it is an antioxidantand anti-cancer agent, and reduces blood pressure, and also has anti-allergic Effects.In this article, six theoretical methods have been used for calculation of physical parameters insolforaphane and several similar compounds. We calculated physical parameters like atomic charges.energy (AE) ...

BACKGROUND AND OBJECTIVES Nuclear magnetic resonance (NMR) has been shown to stimulate repair processes and cartilage and to influence pain signalling. It represents an alternative therapy for patients suffering from osteoarthritis (OA). To prove the clinical success of this new therapeutical method, validated measuring parameters are important that are convincing for pain and function in a one...

An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the solid-state NMR spectra of amorphous CaSiO(3). Two CaSiO(3) glass models are obtained by shell-model molecular dynamics simulations, successively relaxed at the GGA-PBE level of theory. The calculation of the NMR parameters (chemical shiel...

Scalar coupling constants and signal splitting patterns in NMR spectra contain a wealth of short-range structural information. The extraction of these parameters from (1)H NMR spectra is often prohibited by simultaneous scalar coupling interactions with several other protons. Here we present a high-resolution NMR experiment where scalar coupling to only one selected signal is visible. All other...

True three-dimensional proton nuclear magnetic resonance (NMR) imaging was performed on an 84-year-old man following a recent cerebral embolic infarction. NMR data obtained using different pulse sequences were inter-correlated, stressing the significance of image appearance in terms of the NMR tissue parameters. Planes selected for display from the three-dimensional data set allowed optimal vis...

Tetrahydrobenzo[b]pyran derivatives 1 were utilized for the synthesis of several new pyrano[2,3-d]pyrimidine derivatives 2. Compound 2 was obtained in the presence of Ac2O/H2SO4 (as a catalyst) and was confirmed by spectroscopic data such as IR, 1H NMR and 13C NMR. Ab initio calculation was carried out to study geometric optimization, t...

17O NMR parameters, both the chemical shifts and the quadrupolar parameters, are calculated for SiO2 polymorphs using density functional theory with the generalized gradient-corrected PBE functional. The gauge including projector augmented wave (GIPAW) method (Pickard, C. J.; Mauri, F. Phys. Rev. B2001, 63, 245101) ensures the reproduction of all electron results while using computationally eff...

True three-dimensional proton nuclear magnetic resonance (NMR) imaging was performed on an 84-year-old man following a recent cerebral embolic infarction. NMR data obtained using different pulse sequences were inter-correlated, stressing the significance of image appearance in terms of the NMR tissue parameters. Planes selected for display from the three-dimensional data set allowed optimal vis...