Nuclear magnetic resonance constants

J A measure of the coupling constant in nuclear magnetic resonance. 

Venanzi T J 1982 Nuclear magnetic resonance coupling constants and electronic structure in molecules J. Chem. Educ. 59 144-8... 

Specinfo, from Chemical Concepts, is a factual database information system for spectroscopic data with more than 660000 digital spectra of 150000 associated structures [24], The database covers nuclear magnetic resonance spectra ( H-, C-, N-, O-, F-, P-NMR), infrared spectra (IR), and mass spectra (MS). In addition, experimental conditions (instrument, solvent, temperature), coupling constants, relaxation time, and bibliographic data are included. The data is cross-linked to CAS Registry, Beilstein, and NUMERIGUIDE. 

The section on Spectroscopy has been retained but with some revisions and expansion. The section includes ultraviolet-visible spectroscopy, fluorescence, infrared and Raman spectroscopy, and X-ray spectrometry. Detection limits are listed for the elements when using flame emission, flame atomic absorption, electrothermal atomic absorption, argon induction coupled plasma, and flame atomic fluorescence. Nuclear magnetic resonance embraces tables for the nuclear properties of the elements, proton chemical shifts and coupling constants, and similar material for carbon-13, boron-11, nitrogen-15, fluorine-19, silicon-19, and phosphoms-31. 

The field of steroid analysis includes identification of steroids in biological samples, analysis of pharmaceutical formulations, and elucidation of steroid stmctures. Many different analytical methods, such as ultraviolet (uv) spectroscopy, infrared (ir) spectroscopy, nuclear magnetic resonance (nmr) spectroscopy, x-ray crystallography, and mass spectroscopy, are used for steroid analysis. The constant development of these analytical techniques has stimulated the advancement of steroid analysis. 

Nuclear Magnetic Resonance Spectroscopy. Nmr is a most valuable technique for stmeture determination in thiophene chemistry, especially because spectral interpretation is much easier in the thiophene series compared to benzene derivatives. Chemical shifts in proton nmr are well documented for thiophene (CDCl ), 6 = 7.12, 7.34, 7.34, and 7.12 ppm. Coupling constants occur in well-defined ranges J2-3 = 4.9-5.8 ... 

Nuclear magnetic resonance is another characterisation technique of great practical importance, and yet another that became associated with a Nobel Prize for Physics, in 1952, jointly awarded to the American pioneers, Edward Purcell and Felix Bloch (see Purcell et at. 1946, Bloch 1946). In crude outline, when a sample is placed in a strong, homogeneous and constant magnetic field and a small radiofrequency magnetic field is superimposed, under appropriate circumstances the... 

First order rate constant k, for the rotation about the C-N bond in N, N-dimediylnicotinamide (3) measured at different temperatures by nuclear magnetic resonance (NMR) are ... 

Quadrupole coupling constants for molecules are usually determined from the hyperfine structure of pure rotational spectra or from electric-beam and magnetic-beam resonance spectroscopies. Nuclear magnetic resonance, electron spin resonance and Mossbauer spectroscopies are also routes to the property. There is a large amount of experimental data for and halogen-substituted molecules. Less data is available for deuterium because the nuclear quadrupole is small. 

In the previous section was given the experimental demonstration of two sites. Here the steady state scheme and equations necessary to calculate the single channel currents are given. The elemental rate constants are thereby defined and related to experimentally determinable rate constants. Eyring rate theory is then used to introduce the voltage dependence to these rate constants. Having identified the experimentally required quantities, these are then derived from nuclear magnetic resonance and dielectric relaxation studies on channel incorporated into lipid bilayers. 

A review is given of the application of Molecular Dynamics (MD) computer simulation to complex molecular systems. Three topics are treated in particular the computation of free energy from simulations, applied to the prediction of the binding constant of an inhibitor to the enzyme dihydrofolate reductase the use of MD simulations in structural refinements based on two-dimensional high-resolution nuclear magnetic resonance data, applied to the lac repressor headpiece the simulation of a hydrated lipid bilayer in atomic detail. The latter shows a rather diffuse structure of the hydrophilic head group layer with considerable local compensation of charge density. 

Helgaker, T., Watson, M., Handy, N. C., 2000, Analytical Calculation of Nuclear Magnetic Resonance Indirect Spin-Spin Coupling Constants at the Generalized Gradient Aproximation and Hybrid Levels of Density Functional Theory , J. Chem. Phys., 113, 9402. 

Malkina, O. L., Salahub, D. R., Malkin, V. G., 1996, Nuclear Magnetic Resonance Spin-Spin Coupling Constants from Density Functional Theory Problems and Results , J. Chem. Phys., 105, 8793. 

If one wishes to obtain a fluorine NMR spectrum, one must of course first have access to a spectrometer with a probe that will allow observation of fluorine nuclei. Fortunately, most modern high field NMR spectrometers that are available in industrial and academic research laboratories today have this capability. Probably the most common NMR spectrometers in use today for taking routine NMR spectra are 300 MHz instruments, which measure proton spectra at 300 MHz, carbon spectra at 75.5 MHz and fluorine spectra at 282 MHz. Before obtaining and attempting to interpret fluorine NMR spectra, it would be advisable to become familiar with some of the fundamental concepts related to fluorine chemical shifts and spin-spin coupling constants that are presented in this book. There is also a very nice introduction to fluorine NMR by W. S. and M. L. Brey in the Encyclopedia of Nuclear Magnetic Resonance.1... 

More advanced scale was proposed by Kamlet and Taft [52], This phenomenological approach is very universal as may be successfully applied to the positions and intensities of maximal absorption in IR, NMR (nuclear magnetic resonance), ESR (electron spin resonance), and UV-VS absorption and fluorescence spectra, and to many other physical or chemical parameters (reaction rates, equilibrium constant, etc.). The scale is quite simple and may be presented as ... 

V. Wray, Carbon-carbon coupling constants a compilation of data and a practical guide. In Progress in Nuclear Magnetic Resonance Spectroscopy 1979, Vol. 13, 1979, pp. 177-256. 

Several mechanisms are involved in the permeability through Caco-2 cells. In order to obtain a more pure measure of membrane permeability, an experimental method based on ghost erythrocytes (red blood cells which have been emptied of their intracellular content) and diffusion constant measurements using nuclear magnetic resonance (NMR) has been proposed [108]. 

The bulky, stable silenes of Brook et al. (104,122-124,168) and Wiberg et al. (166,167) have been the only systems capable of being studied by nuclear magnetic resonance (NMR) spectroscopy to date. Table III lists the 13C and 29Si chemical shifts and the relevant coupling constants of these compounds. 

The two structurally similar polymorphs of (R,S)-ethambutol dihydrochloride have been shown to bear an enantiotropic relationship, and can reversibly interconvert in a single crystal transformation mode [27]. It was reported that despite the identity in space group type and similarity in unit cell constants, the two forms could be distinguished on the basis of their X-ray powder diffraction and solid-state nuclear magnetic resonance properties. Interestingly, while the (polymorphic forms, the (R,S)-diastereomer was only obtained in two different polymorphs. 

In order to co clarify the role of complex formation, the new data on stability constants should be accumulated, being collected at strictly similar conditions. It should be also mentioned that any analysis of equilibrium in solutions involving anions of polybasic hydroxy carboxylic acids requires the data on the deprotonation constants of the acid in question. This information would be crucial for conclusions regarding the presence and stability of mixed complexes in the system. Valuable knowledge about the structure of complex compounds present in solutions (and in precursors as well, see later) may be gained by means of vibrational spectroscopy (IR and Raman spectra) and nuclear magnetic resonance. 

---