High Resolution NMR Spectroscopy: Understanding Molecules and their Electronic Structures book cover

High Resolution NMR Spectroscopy: Understanding Molecules and their Electronic Structures

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.

Audience

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

Hardbound, 456 Pages

Published: June 2013

Imprint: Elsevier

ISBN: 978-0-444-59411-2

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

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