High Resolution NMR Spectroscopy: Understanding Molecules and their Electronic Structures, Volume 3

1st Edition

Series Volume Editors: Ruben Contreras
Hardcover ISBN: 9780444594112
eBook ISBN: 9780444594143
Imprint: Elsevier
Published Date: 21st June 2013
Page Count: 456
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Table of Contents

High Resolution Nuclear Magnetic Resonance Parameters for Understanding Molecules and their Electronic Structure, by Rubén H. Contreras
Brief account of non-relativistic theory of NMR parameters, by Marta B. Ferraro
Chemical shift in paramagnetic systems, by Juha Vaara
Relativistic effects on NMR parameters, by Jochen Autshbach
The polarization propagator approach as a tool to study electronic molecular structures from high resolution NMR parameters, by Gustavo A. Aucar, Martín Ruiz de Azúa and Claudia Giribet
Analysis of contributions to spin-spin coupling constants by the natural J coupling method, by José Manuel García de la Vega
Electronic current densities induced by magnetic fields and nuclear magnetic dipoles. Theory and computation of NMR parameters, by Paolo Lazzeretti
From NMR Spectra to Structure,  by Julio C. Facellia
Transmission mechanisms of the Fermi-Contact term of spin-spin couplings, by Cláudio Tormena
Indirect Nuclear Spin-Spin non-bonded couplings (J couplings “through-Space”) for structural determination of small organic and organometallic species, by Jean-Cyrille Hierso
Chemical shifts trends in light atoms, by Rubén H. Contreras, Cláudio Tormena, L. C. Ducati and T. Llorente
Calculation of indirect nuclear spin-spin coupling constants in boranes and polyhedral boranes - a step beyond experimentally accessible data, by Bernd Wrackmeyer
Application of 13C-X spin-spin couplings in structural studies on organic compounds, by Kristina Kamienska-Trela


The progress in nuclear magnetic resonance (NMR) spectroscopy that took place during the last several decades is observed in both experimental capabilities and theoretical approaches to study the spectral parameters. The scope of NMR spectroscopy for studying a large series of molecular problems has notably broadened. However, at the same time, it requires specialists to fully use its potentialities. This is a notorious problem and it is reflected in the current literature where this spectroscopy is typically only used in a routine way. Also, it is seldom used in several disciplines in which it could be a powerful tool to study many problems. The main aim of this book is to try to help reverse these trends.

This book is divided in three parts dealing with 1) high-resolution NMR parameters; 2) methods for understanding high-resolution NMR parameters; and 3) some experimental aspects of high-resolution NMR parameters for studying molecular structures. Each part is divided into chapters written by different specialists who use different methodologies in their work. In turn, each chapter is divided into sections. Some features of the different sections are highlighted: it is expected that part of the readership will be interested only in the basic aspects of some chapters, while other readers will be interested in deepening their understanding of the subject dealt with in them.

Key Features

  • Shows how NMR parameters are useful for structure assignment as well as to obtain insight on electronic structures
  • Emphasis on conceptual aspects
  • Contributions by specialists who use the discussed methodologies in their everyday work


Researchers with basic and applied interests in the fields of chemical physics, physical chemistry, biophysics, biochemistry, materials science, physical chemistry, biochemistry, biology and medicine


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© Elsevier 2013
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About the Series Volume Editors

Ruben Contreras Series Volume Editor

Affiliations and Expertise

University of Buenos Aires, Argentina