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Nuclear Magnetic Shieldings and Molecular Structure

  • Book
  • © 1993

Overview

Editors:
  1. J. A. Tossell

    1. Department of Chemistry and Biochemistry, University of Maryland, College Park, USA

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Part of the book series: Nato Science Series C: (ASIC, volume 386)

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Table of contents (30 chapters)

  1. Front Matter

    Pages i-xvi
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  2. Invited Lectures

    1. An Overview of Nuclear Shielding Calculations

      • G. A. Webb
      Pages 1-25

    2. Experimental and Theoretical Studies of the Chemical Shift Tensors of Phosphites and Fluorophosphates

      • Thomas C. Farrar, Jon D. Trudeau
      Pages 27-48

    3. Solid State NMR Chemical Shifts of Chalcogenides and Pnictides

      • Hellmut Eckert, Kelly Moran, Deanna Franke, Christopher Hudalla
      Pages 49-73

    4. 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

      • Joseph D. Augspurger, Clifford E. Dykstra, Eric Oldfield, John G. Pearson
      Pages 75-94

    5. The Nuclear Shielding Surface: The Shielding as a Function of Molecular Geometry and Intermolecular Separation

      • Cynthia J. Jameson, Angel C. de Dios
      Pages 95-116

    6. Ab-Initio Calculation and Analysis of Nuclear Magnetic Shielding Tensors: the LORG and SOLO Approaches

      • Aage E. Hansen, Thomas D. Bouman
      Pages 117-140

    7. The IGLO method. Recent developments

      • W. Kutzelnigg, Ch. van Wüllen, U. Fleischer, R. Franke, T. v. Mourik
      Pages 141-161

    8. Electronic Current Density Induced by Magnetic Fields and Magnetic Moments in Molecules

      • P. Lazzeretti, M. Malagoli, R. Zanasi
      Pages 163-190

    9. Shielding Tensor Data and Structure: The Bond-Related Chemical Shift Concept

      • A.-R. Grimmer
      Pages 191-201

    10. Investigation of Structural Phase Transitions in Oxide Materials Using High-Resolution NMR Spectroscopy

      • Brian L. Phillips, R. James Kirkpatrick, Yuehui Xiao, John G. Thompson
      Pages 203-220

    11. A Model Study of Chemical Shielding in a Partially Hydrated Dipeptide

      • D. B. Chesnut, C. G. Phung
      Pages 221-241

    12. Efficient Implementation of the GIAO Method for Magnetic Properties: Theory and Application

      • P. Pulay, J. F. Hinton, K. Wolinski
      Pages 243-262

    13. Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory

      • Hiroshi Nakatsuji
      Pages 263-278

    14. Applications of NMR Shielding Constant Calculations in Mineralogy and Geochemistry

      • J. A. Tossell
      Pages 279-296

    15. Applications of Dipolar NMR Spectroscopy in Characterizing Nitrogen and Phosphorus Shielding Tensors

      • R. E. Wasylishen, R. D. Curtis, K. Eichele, M. D. Lumsden, G. H. Penner, W. P. Power et al.
      Pages 297-314

    16. Comparisons of Shielding Anisotropies for Different Nuclei and Other Insights into Shielding from an Experimentalist’s Viewpoint

      • K. W. Zilm, J. C. Duchamp
      Pages 315-334

    17. An Origin-Independent Theory for Calculation of NMR Shielding Constants

      • Jan Geertsen
      Pages 335-349

    18. Correlated and Gauge Invariant Calculations of Nuclear Shielding Constants

      • Stephan P. A. Sauer, J. Oddershede
      Pages 351-365

    19. Carbon-13 Chemical Shielding Tensors in Sugars: Sucrose and Methyl-α-D-Glucopyranoside

      • David M. Grant, Julio C. Facelli, D. W. Alderman, Mark H. Sherwood
      Pages 367-384
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Keywords

About this book

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.

Editors and Affiliations

  • Department of Chemistry and Biochemistry, University of Maryland, College Park, USA

    J. A. Tossell

Bibliographic Information

  • Book Title: Nuclear Magnetic Shieldings and Molecular Structure

  • Editors: J. A. Tossell

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-011-1652-7

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media Dordrecht 1993

  • Hardcover ISBN: 978-0-7923-2119-4Published: 31 January 1993

  • Softcover ISBN: 978-94-010-4722-7Published: 26 October 2012

  • eBook ISBN: 978-94-011-1652-7Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: XVI, 584

  • Topics: Physical Chemistry, Inorganic Chemistry, Mineralogy

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