Nuclear Magnetic Shieldings and Molecular Structure

ISBN-13: 9789401047227 / Angielski / Miękka / 2012 / 584 str.

J. a. Tossell

Opis

Modern approaches to the theoretical computation and experimental determination of NMR shielding tensors are described in twenty-nine papers based on lectures presented at the NATO ARW. All of the most popular computational methods are reviewed and recent progress is described in their application to chemical, biochemical, geochemical and materials science problems. Experimental studies on NMR shieldings in gases, liquids and solids are also included, with special emphasis placed upon the relationship between NMR shielding and geometric structure and upon tests of the accuracy of the various computational methods. Qualitative MO schemes and semiempirical approaches are also considered in light of the computational results. This is a valuable book for anyone interested in how the NMR shielding tensor can be used to determine the geometric and electronic structures of molecules and solids. (abstract) Modern methods for computing and measuring nuclear magnetic resonance shielding tensors are described in papers by a great number of leaders in the field. The most popular methods for quantum mechanically calculating NMR shielding tensors are reviewed and many applications of these methods are described to problems in chemistry, biochemistry, geochemistry and materials science. The focus of the papers is on the relationship of the NMR shielding tensor to the geometric and electronic structure of molecules or solids.

Spis treści

Invited Lectures.- An Overview of Nuclear Shielding Calculations.- Experimental and Theoretical Studies of the Chemical Shift Tensors of Pnictides and Fluorophosphates.- Solid State NMR Chemical Shifts of Chalcogenides and Phosphides.- Intra- and Intermolecular Electrical Effects on Nuclear Magnetic Resonance, Nuclear Quadrupole Resonance and Infra-Red Spectroscopic Parameters from Ab Initio Calculation and Experiment: From CO to Proteins.- The Nuclear Shielding Surface: The Shielding as a Function of Molecular Geometry and Intermolecular Separation.- Ab-Initio Calculation and Analysis of Nuclear Magnetic Shielding Tensors: the LORG and SOLO Approaches.- The IGLO Method. Recent Developments.- Electronic Current Density Induced by Magnetic Fields and Magnetic Moments in Molecules.- Shielding Tensor Data and Structure: The Bond-Related Chemical Shift Concept.- Investigation of Structural Phase Transitions in Oxide Materials Using High-Resolution NMR Spectroscopy.- A Model Study of Chemical Shielding in a Partially Hydrated Dipeptide.- Efficient Implementation of the GIAO Method for Magnetic Properties: Theory and Application.- Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory.- Applications of NMR Shielding Constant Calculations in Mineralogy and Geochemistry.- Applications of Dipolar NMR Spectroscopy in Characterizing Nitrogen and Phosphorus Shielding Tensors.- Comparisons of Shielding Anisotropies for Different Nuclei and Other Insights into Shielding from an Experimentalist’s Viewpoint.- An Origin-independent Theory for Calculation of NMR Shielding Constants.- Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants.- Carbon-13 Chemical Shielding Tensors in Sugars: Sucrose and Methyl-?-D-glucopyranoside.- IGLO Calculations of 29Si NMR Chemical Shift Anisotropies in Silicate Models.- Effects of Isotopic Substitution and Temperature on Nuclear Magnetic Shielding.- The Role of NMR Shifts in Structural Studies of Glasses, Ceramics and Minerals.- The Influence of Structure and Geometry on the 31P, 29Si, 13C and 1H Chemical Shifts.- Nitrogen shielding tensors.- 1H and 13C Solid-State NMR Studies of Catalytic Reactions on Molecular Sieves.- Theoretical Study of Chemical Shielding in Silatrane and its Derivatives.- Ab Initio IGLO Studies of the Conformational Dependence of the ?-Effect in the 13C NMR Spectra of Cyclic Hydrocarbons.- Gas Phase Measurement and Ab Initio Calculations of 77Se and 113Cd Chemical Shifts.- Overview and Directions for the Future.- Abstracts of Poster Presentations.