Overview

NMR spectroscopy is one of the most useful tools to get reliable information about both the geometrical and the electronic structures of small-size (containing a few atoms) to large-size (containing thousands of atoms) molecules. It can also give information about subtle and intrinsic characteristics of those molecules or chemical processes in which the nuclei that resonate by NMR are involved. To get this information requires both the computation and theoretical analysis of the spectroscopic parameters. This book provides a basic presentation, which is as thorough as possible, of the most commonly used theories and models for the theoretical understanding and calculation of the spectroscopic parameters of NMR spectroscopy. This information is combined with their applications in both model systems and complex systems, the analysis of a few of the newest effects together with highly accurate calculations for small-size molecules and their calculations in large-sized compounds, ionic liquids, heavy-atom containing systems, lanthanide and actinide systems and solid-state quantum systems. The authors have been encouraged to present the most insightful ideas and the most important findings that one can get from NMR spectroscopy as well as its limitations or drawbacks. This book is aimed at undergraduate and graduate students, specialists and, possibly, industry workers who will find information about the theoretical developments that have been performed in the last decade enabling them to achieve highly accurate calculations and understandings that were not available previously. The book also offers clarity in the exposition of abstract concepts that are not usually communicated, together with simple and complex applications.

Full Product Details

Author:   Gustavo Adolfo Aucar (Northeastern University of Argentina (UNNE), Argentina)
Publisher:   Royal Society of Chemistry
Imprint:   Royal Society of Chemistry
Volume:   Volume 38
Dimensions:   Width: 15.60cm , Height: 2.80cm , Length: 23.40cm
Weight:   0.884kg
ISBN:  

9781837672608

ISBN 10:   1837672601
Pages:   470
Publication Date:   30 July 2025
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   Available To Order  
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Table of Contents

An Introduction to Quantum Chemical Methods for the Calculation of NMR Parameters: Different Sides of the Coin Polarization Propagator Calculations of NMR Spin–Spin Coupling Constants NMR Spectroscopic Parameters in Local Exact Two-component Theory The Two-component LRESC Model Magnetically Induced Current Densities and Nuclear Magnetic Shielding Constants Computation of NMR Parameters in Solids New Understandings of NMR Spectroscopic Parameters Arising from Relativistic Polarization Propagators Basis Sets for Calculating Nuclear Magnetic Resonance Parameters Analysis of NMR Spectroscopic Parameters NMR and Fundamental Experiments to Probe Bound-state QED in Strong Electric and Magnetic Fields Hydrogen Bonds and NMR Computational NMR Spectroscopy of Ionic Liquids Paramagnetic NMR Modeling for Molecules with Significant Orbital Contribution

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