Topical nuclear magnetic resonance

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. 

Lipari G. and Szabo A. (1980) Effect of Vibrational Motion on Fluorescence Depolarization and Nuclear Magnetic Resonance Relaxation in Macromolecules and Membranes, Biophys. J. 30, 489—506. Steiner R. F. (1991) Fluorescence Anisotropy Theory and Applications, in Lakowicz J. R. (Ed.), Topics in Fluorescence Spectroscopy, Vol. 2, Principles, Plenum Press, New York, pp. 127-176. 

Levy, G. C., and Nelson, G. L. (1972). Carbon-13 Nuclear Magnetic Resonance for Organic Chemistry, Topics 1 and 11. Wiley, New York. 

Nuclear Magnetic Resonance Spectroscopy (NMR) is now widely regarded as having evolved into a discipline in its own right. The field has become immensely diverse, ranging from medical use through solid state NMR to liquid state applications, with countless books and scientific journals devoted to these topics. The theoretical as well as experimental advances continue to be rapid, and have in fact been accelerated by many novel innovations. 

This book is about atomic charges, chemical bonds, and bond energy additivity. However, nuclear magnetic resonance, inductive effects, zero-point and heat content energies, and other topics are an integral part of this study, to achieve... 

Nuclear magnetic resonance (NMR) has proven to be a very powerful technique for probing the structures of carbanions in the condensed phase. In particular, much work has been completed on the ion-pairing behavior of carbanions with lithium cations as well as the formation of aggregates of these lithium salts. A full discussion of this topic, particularly the methodology, is beyond the scope of this chapter, but a brief overview is appropriate. 

Since the publication of the first application of nuclear magnetic resonance to carbohydrates,848 it has become almost standard practice, in discussing many carbohydrate topics, to include nuclear magnetic resonance data. The subject has been reviewed.348... 

The aim of this text is to introduce the fascinating topic of the hyphenation of chromatographic separation techniques with nuclear magnetic resonance spectroscopy to an interested readership with a background either in organic, pharmaceutical or medical chemistry. The basic principles of NMR spectroscopy, as well as those of separation science, should previously be known to the reader. 

The topics chosen for the sessions were typically chosen so as to represent problems common to all three fields of application. For example, Micromechanics of Porous Media, Electromechanical Interactions, Chemical and Electroosmosis, Nuclear Magnetic Resonance in Porous Media, Dual Porosity. The symposium included 49 oral presentations and a dozen poster presentations. The meeting attracted 60 participants from 15 countries Australia, Belgium, Brazil, Canada, Finland, France, Germany, Italy, The Netherlands, Poland, Portugal, Sweden, Switzerland, United Kingdom, United States. 

This volume of the Handbook illustrates the rich variety of topics covered by rare earth science. Three chapters are devoted to the description of solid state compounds skutteru-dites (Chapter 211), rare earth-antimony systems (Chapter 212), and rare earth-manganese perovskites (Chapter 214). Two other reviews deal with solid state properties one contribution includes information on existing thermodynamic data of lanthanide trihalides (Chapter 213) while the other one describes optical properties of rare earth compounds under pressure (Chapter 217). Finally, two chapters focus on solution chemistry. The state of the art in unraveling solution structure of lanthanide-containing coordination compounds by paramagnetic nuclear magnetic resonance is outlined in Chapter 215. The potential of time-resolved, laser-induced emission spectroscopy for the analysis of lanthanide and actinide solutions is presented and critically discussed in Chapter 216. 

A recent book on physical chemistry,5 written by a scientist6 and aimed primarily at other scientists, contains substantial historical information on the beginnings of physical chemistry and on various topics, such as chemical spectroscopy, electrochemistry, chemical kinetics, colloid and surface chemistry, and quantum chemistry. The book also discusses more general topics, such as the development of the physical sciences and the role of scientific journals in scientific communication. The same author has written a brief account of the development of physical chemistry after 1937,7 emphasizing the application of quantum theory and the invention of new experimental methods stopped-flow techniques (1940), nuclear magnetic resonance... 

We discuss briefly some basic topics in materials physics such as crystallography, lattice vibrations, band structure, x-ray diffraction, dielectric relaxation, nuclear magnetic resonance and Mossbauer effects in this chapter. These topics are an important part of the core of this book. Therefore, an initial analysis of these topics is useful, especially for those readers who do not have a solid background in materials physics, to understand some of the different problems that are examined later in the rest of the book. 

Larina LI, Lopyrev VA (1996) Nuclear magnetic resonance of nitroazoles. In Attanasi OA, SpineUi D (eds) Topics in Heterocyclic systems-synthesis, reactions and properties 1 187-237. Research Signpost, Trivandrum... 

Two other much shorter books, which give excellent definitions and summaries of a wide range of NMR topics are A Dictionary of Concepts in NMR by S. W. Homans 8 and A Handbook of Nuclear Magnetic Resonance by Ray Freeman.19... 

The substituent properties of the cyclopropyl group have been assessed by a number of physical methods, including measurements of ionization potentials, ultraviolet spectroscopy, infrared and Raman spectroscopy, nuclear magnetic resonance, mass spectra , dipole moments, and thermochemistry, and the results of these studies up until 1970 were thoroughly covered by Charton Several of these topics are discussed in detail in separate chapters of this volume, but particular results are cited here when appropriate to illustrate the conjugative powers of cyclopropyl and its use as a probe for reaction mechanisms. 

One technique that is becoming increasingly important for the characterization of materials is that of solid-state nuclear magnetic resonance (NMR) spectroscopy, and the application of this methodology to topics of pharmaceutical interest has been amply demonstrated.The NMR spectra of polymorphs or solvatomorphs often contains non-equivalent resonance peaks for analogous nuclei since the intimate details of the molecular environments associated with differing crystal structures can lead to perturbations in nuclear resonance energies. 

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