Zeolitic imidazolate frameworks (ZIFs) are a subclass of metal-organic frameworks (MOFs) with extended three-dimensional networks of transition metal nodes (bridged by rigid imidazolate linkers), with potential applications in gas storage and separation, sensing and controlled delivery of drug molecules. Here, we investigate the use of 13C and 15N solid-state NMR spectroscopy to characterise th...

compound (n,n-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-hydroxybanzaldehyde and 1,2-diaminophenylene. the compound was characterized by1h nmr, infrared spectroscopy (ft-ir) data and analytical data. the geometrical parameters andenergies have been obtained from density functional theory (dft) b3lyp method and hartree-fock (hf) method with 3-21...

AIM Recent data suggests that LDL particle concentration, as determined by Nuclear Magnetic Resonance (NMR) spectroscopy, may be associated with cardiovascular risk. We sought to determine the effect of randomization to pravastatin therapy on LDL particle concentration-NMR, among a primary prevention population. METHODS AND RESULTS LDL particle concentration-NMR, LDL size-NMR, and standard ch...

N-Cyclohexyl-2,4,4-trimethyl-2,3,4,5-tetrahydro-1H-benzo[b][1,5]diazepine-2-carboxamide (5) was synthesized using an efficient, highly recyclable and eco-friendly catalyst heteropolyacid/triethoxysilyl)propyl]isonicotinamide (HPA/TPI-Fe3O4 nanoparticles) in one-pot. The compound 5 was characterized by FT-IR,1H NMR, 13C NMR, mass spectra, and elemental analysis. The theoretical calculations on 5...

The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shift and chemical shift anisotropy were found to converge with increasing complexity of the basis set at the Hartree-Fock (HF) level. The addition of d polarization function...

The high probability of degenerate frequencies in NMR spectra of complex biopolymers such as proteins presented a great barrier to detailed analysis. The combination of multidimensional NMR spectroscopy and high magnetic field strengths has overcome the resulting resonance assignment problem for proteins less than 50 kDa. However, as protein size increases the sampling and sensitivity limited r...

We employ state-of-the-art methods and basis sets to study the effect of inserting the Xe atom into the water molecule and the water dimer on their NMR parameters. Our aim is to obtain predictions for the future experimental investigation of novel xenon complexes by NMR spectroscopy. Properties such as molecular structure and energetics have been studied by supermolecular approaches using HF, M...

We study the folding of the designed hairpin chignolin, using simulations with four different force fields. Interestingly, we find a misfolded, out-of-register, structure comprising 20-50% of the ordered structures with three force fields, but not with a fourth. A defining feature of the misfold is that Gly-7 adopts a β(PR) conformation rather than α(L). By reweighting, we show that differences...

geometrical structure, nuclear magnetic resonance (n1,1it) chemical shielding tensors, and chemical shiftsof silicon and carbon nucler are investigated for twn infinite size zigzag and armchair single-walled siliconcarbide nanotabes (sicnts). geometrical structures of sients, sit bonds and bond angles of st and cvertices in both zigzag and armchair nanotubes, indicate that bond lengths are appr...