Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment (ACS Symposium) [Hardcover]

Julio C. Facelli (Editor), Angel C. de Dios (Editor)

Book Description

Publication Date: September 16, 1999 | ISBN-10: 0841236224 | ISBN-13: 978-0841236226

This book reviews the history of NMR chemical shielding while surveying new developments in the field. Topics include new methods for calculating NMR chemical shifts, calculations of chemical shifts for important biological molecules, new theories about the role of chemical shifts, and modeling methods for chemical shifts in inorganic compounds.

Editorial Reviews

Review

"Addresses the use of NMR chemical shifts to gain information on molecular structure and function, looking at significant findings, new methodologies, and novel applications. Early chapters review the current state of the art in the calculation of NMR chemical shielding and its application to different areas of chemistry, such as polymers, biomolecules, and catalysis. The bulk of the book highlights findings in emerging areas including novel calculations in systems of biological interest, the importance of the local geometry on the determination of NMR chemical shifts, and modeling of chemical shifts in inorganic compounds. Material is developed from papers originating at an August 1998 symposium. The editors are associated with the University of Utah and Georgetown University."--SciTech Book News

"This book was developed from the proceedings of the Second International Symposium on NMR Chemical Shifts held in August 1998. The first four chapters review state-of-the-art research in calculations of NMR chemical shielding and its application to polymers, biomolecules, and catalysis. The remaining 19 chapters describe topical research in the field at the time of the symposium and cover such subjects as calculating chemical shifts in biological systems, understanding �H chemical shifts, elucidating the role of local geometry in defining NMR chemical shifts, and modeling chemical shifts in inorganic compounds."--Journal of the American Chemical Society

About the Author

Julio C. Facelli, Director, Center for High Performance Computing, University of Utah. Angel C. de Dios, Assistant Professor, Department of Chemistry, Georgetown University.

Product Details

• Hardcover: 384 pages
• Publisher: American Chemical Society (September 16, 1999)
• Language: English
• ISBN-10: 0841236224
• ISBN-13: 978-0841236226
• Product Dimensions: 9.1 x 6.2 x 0.9 inches
• Shipping Weight: 1.3 pounds (View shipping rates and policies)
• Average Customer Review: 4.0 out of 5 stars  See all reviews (1 customer review)
• Amazon Best Sellers Rank: #5,321,034 in Books (See Top 100 in Books)

Customer Reviews

Most Helpful Customer Reviews

3 of 3 people found the following review helpful:

4.0 out of 5 stars Serious technobabble, December 22, 2000

By 

John McConnell (Boston, MA) - See all my reviews
(REAL NAME)   

This review is from: Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment (ACS Symposium) (Hardcover)

The review of this book by Booknews, Inc. (above) is simply wrong. What this book IS is a collection of papers on the topic of using various computational methodologies - primarily ab initio and density functional - to predict NMR chemical shifts. It is very useful obviously for computational chemists. If you are not a computational chemist, or if you are seeking information on NMR *techniques*, this book is not for you. Also, if you seek a concise technical description on how to run computational calculations, here again this book is not for you.

What the entire set of papers in this book distill down to is use of UNIX-based software packages such as Gaussian 94 to generate geometry-optimized conformers whose cartesians are then exported into the SP NMR mode of Gaussian 94 to determine the NMR isotropic chemical shift tensors. There are numerous descriptions of the applicability of various methodologies to various chemical systems - polymers, crystals, olefins, etc.

The twenty-three chapters include such jewels as: Effects of Hydrogen Bonding on 1H Chemical Shifts, Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: The Effect of Geometry on Shielding, and last but definitely not least, Recent Advances in Nuclear Magnetic Shielding Theory and Computational Methods. My own work in this area suggests that although Gaussian 94 ab initio analysis does a good job generating isotropic tensors that are predictive of chemical shift, computational accuracy may well break down on the introduction of multiple bonding (using Hartree-Fock theory on a 6-31G* basis set.)