Average Reviews:
(More customer reviews)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.)
Click Here to see more reviews about: Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment (ACS Symposium)
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.
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