Nuclear Magnetic Shieldings and Molecular Structure

Front Matter....Pages i-xvi
An Overview of Nuclear Shielding Calculations....Pages 1-25
Experimental and Theoretical Studies of the Chemical Shift Tensors of Phosphites and Fluorophosphates....Pages 27-48
Solid State NMR Chemical Shifts of Chalcogenides and Pnictides....Pages 49-73
Intra- and Intermolecular Electrial Effects on Nuclear Magnetic Resonance, Nuclear Quadrupole Resonance and Infra-Red pectroscopic Parameters from Ab Initio Calculation and Experiment: From CO to Proteins....Pages 75-94
The Nuclear Shielding Surface: The Shielding as a Function of Molecular Geometry and Intermolecular Separation....Pages 95-116
Ab-Initio Calculation and Analysis of Nuclear Magnetic Shielding Tensors: the LORG and SOLO Approaches....Pages 117-140
The IGLO method. Recent developments....Pages 141-161
Electronic Current Density Induced by Magnetic Fields and Magnetic Moments in Molecules....Pages 163-190
Shielding Tensor Data and Structure: The Bond-Related Chemical Shift Concept....Pages 191-201
Investigation of Structural Phase Transitions in Oxide Materials Using High-Resolution NMR Spectroscopy....Pages 203-220
A Model Study of Chemical Shielding in a Partially Hydrated Dipeptide....Pages 221-241
Efficient Implementation of the GIAO Method for Magnetic Properties: Theory and Application....Pages 243-262
Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory....Pages 263-278
Applications of NMR Shielding Constant Calculations in Mineralogy and Geochemistry....Pages 279-296
Applications of Dipolar NMR Spectroscopy in Characterizing Nitrogen and Phosphorus Shielding Tensors....Pages 297-314
Comparisons of Shielding Anisotropies for Different Nuclei and Other Insights into Shielding from an Experimentalist’s Viewpoint....Pages 315-334
An Origin-Independent Theory for Calculation of NMR Shielding Constants....Pages 335-349
Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants....Pages 351-365
Carbon-13 Chemical Shielding Tensors in Sugars: Sucrose and Methyl-α-D-Glucopyranoside....Pages 367-384
IGLO Calculations of 29 Si NMR Chemical Shift Anisotropies in Silicate Models....Pages 385-399
Effects of Isotopic Substitution and Temperature on Nuclear Magnetic Shielding....Pages 401-420
The Role of NMR Shifts in Structural Studies of Glasses, Ceramics and Minerals....Pages 421-434
The Influence of Structure and Geometry on the 31 P, 29 Si, 13 C and 1 H Chemical Shifts....Pages 435-447
Nitrogen Shielding Tensors....Pages 449-471
 1 H and 13 C Solid-State NMR Studies of Catalytic Reactions on Molecular Sieves....Pages 473-494
Theoretical Study of Chemical Shielding in Silatrane and Its Derivatives....Pages 495-522
Ab Initio IGLO Studies of the Conformational Dependence of the γ-Effect in the 13 C NMR Spectra of Cyclic Hydrocarbons....Pages 523-537
Gas Phase Measurement and Ab Initio Calculations of 77 Se and 113 Cd Chemical Shifts....Pages 539-555
Overview and Directions for the Future....Pages 557-560
Abstracts of Poster Presentations....Pages 561-577
Back Matter....Pages 579-584