Modeling NMR Chemical Shifts


Book Description

This book reviews the history of NMR chemical shielding while surveying new developments in the field. Topics include new methods for calculating NMR chemical shifts, calculations of chemical shifts for important biological molecules, new theories about the role of chemical shifts, and modeling methods for chemical shifts in inorganic compounds.




Modelling 1H NMR Spectra of Organic Compounds


Book Description

Provides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra Discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software available Allows students of organic chemistry to solve problems on 1H NMR with access to over 500 assigned spectra










Modern Magnetic Resonance


Book Description

A comprehensive collection of the applications of Nuclear Magnetic Resonance (NMR), Magnetic Resonance Imaging (MRI) and Electron-Spin Resonance (ESR). Covers the wide ranging disciplines in which these techniques are used: * Chemistry; * Biological Sciences; * Pharmaceutical Sciences; * Medical uses; * Marine Science; * Materials Science; * Food Science. Illustrates many techniques through the applications described, e.g.: * High resolution solid and liquid state NMR; * Low resolution NMR, especially important in food science; * Solution State NMR, especially important in pharmaceutical sciences; * Magnetic Resonance Imaging, especially important for medical uses; * Electron Spin Resonance, especially important for spin-labelling in food, marine and medical studies.




Drug Design Using NMR Chemical Shift as Molecular Descriptor


Book Description

The 13C-NMR spectra is a powerful tool, useful for modeling biological activity.NMR spectra reflect quantum mechanical properties which, depends on local electrostatics and geometry of the target molecule. 13c-NMR spectrum of a compound contains a pattern of frequencies that correspond directly to the quantum mechanical properties of the carbon nuclear magnetic field.the NMR chemical shift-tensor is composed of a diamagnetic term and paramagnetic term.the diamagnetic term is directly related to electrostatic potential of nucleus, whereas paramagnetic term is dependent on orbital configuration of 13C NMR spectra, and difference between the diamagnetic and paramagnetic terms can be very large, which results in a large spectral range, this permits the use of advantageous large 13CNMR spectral diversity to build the QSDARs models, therefore we examine a large and diverse set of organic compound having biological act ivies so as to propose a fruitful models. these models combine structural information with assigned simulated 13C-NMR chemical shifts.Earlier Khadikar and Jurs have indicated that 13CNMR chemical shift is a molecular properties and thus using molecular descriptor




Biological NMR Spectroscopy


Book Description

This book presents a critical assessment of progress on the use of nuclear magnetic resonance spectroscopy to determine the structure of proteins, including brief reviews of the history of the field along with coverage of current clinical and in vivo applications. The book, in honor of Oleg Jardetsky, one of the pioneers of the field, is edited by two of the most highly respected investigators using NMR, and features contributions by most of the leading workers in the field. It will be valued as a landmark publication that presents the state-of-the-art perspectives regarding one of today's most important technologies.




Gas Phase NMR


Book Description

This book covers the recent NMR studies with the application of gaseous molecules. Among the comprehensively discussed aspects of the area it includes in particular: new multinuclear experiments that deliver spectral parameters of isolated molecules and provide the most accurate values of nuclear magnetic shielding, isotropic spin–spin coupling and relaxation times; advanced, precise and correct theoretical descriptions of spectral parameters of molecules as well as the application of gas-phase NMR measurements to chemical analysis and medicine. The progress of research in these fields is enormous and has rapidly changed our knowledge and understanding of molecular parameters in NMR spectroscopy. For example, accurate studies of the shielding for isolated molecules allow the exact determination of nuclear magnetic dipole moments, the calculated values of spectral parameters can be verified by precise gas-phase NMR measurements, and the application of hyperpolarized noble gases provides excellent MRI pictures of lungs. Aimed at graduates and researchers in spectroscopy, analytical chemistry and those researching the applications of NMR in medicine, this book presents the connections between sophisticated experiments, the theory of magnetic parameters and the exploration of new methods in practice.