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In solid-state NMR spectroscopy, magic-angle spinning (MAS) is a technique routinely used to produce better resolution NMR spectra. MAS NMR consists in spinning the sample (usually at a frequency of 1 to 130 kHz ) at the magic angle θ m (ca. 54.74°, where cos 2 θ m =1/3) with respect to the direction of the magnetic field .
Nuclear magnetic resonance (NMR) spectroscopy uses the intrinsic magnetic moment that arises from the spin angular momentum of a spin-active nucleus. [1] If the element of interest has a nuclear spin that is not 0, [1] the nucleus may exist in different spin angular momentum states, where the energy of these states can be affected by an external magnetic field.
A better alternative to the use of potentially hazardous oxidizers is an NMR tube cleaner (right). It is an apparatus which uses a vacuum to flush solvent and/or a detergent solution through the entire length of the NMR tube. In this apparatus, the NMR tube 1 (with the cap 3 fixed to the base of the NMR tube), is placed upside down on the ...
SDBS includes 14700 1 H NMR spectra and 13000 13 C NMR spectra as well as FT-IR, Raman, ESR, and MS data. The data are stored and displayed as an image of the processed data. Annotation is achieved by a list of the chemical shifts correlated to letters which are also used to label a molecular line drawing.
Solid-state 900 MHz (21.1 T [1]) NMR spectrometer at the Canadian National Ultrahigh-field NMR Facility for Solids. Solid-state nuclear magnetic resonance (ssNMR) is a spectroscopy technique used to characterize atomic-level structure and dynamics in solid materials. ssNMR spectra are broader due to nuclear spin interactions which can be categorized as dipolar coupling, chemical shielding ...
Other NMR-active nuclei can also cause these satellites, but carbon is most common culprit in the proton NMR spectra of organic compounds. Sometimes other peaks can be seen around 1 H peaks, known as spinning sidebands and are related to the rate of spin of an NMR tube. These are experimental artifacts from the spectroscopic analysis itself ...
Modeller, often stylized as MODELLER, is a computer program used for homology modeling to produce models of protein tertiary structures and quaternary structures (rarer). [2] [3] It implements a method inspired by nuclear magnetic resonance spectroscopy of proteins (protein NMR), termed satisfaction of spatial restraints, by which a set of geometrical criteria are used to create a probability ...
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1.