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Theory of NMR parameters
BOOK
REVIEWS
363
The last, and by far the longest, chapter is by Stephen Perkins of the European Biology Laboratory and deals with the applications of the effects of ring currents on chemical shielding as a tool to gain information about molecular conformation of proteins and transfer RNA. Various methods of estimating the magnitudes of ring current shifts are reviewed,as are the crystallographicmethods by which the anisotropy effects can be “calibrated.” Results of various approachesto the calculation problem are compared and an appendix contains listings of computer programs for carrying out the calculations. Motional effects are discussed, as are other contributions to chemical shifts which may modify the structural interpretations, and results are presented in detail for a variety of macromolecules. The treatment of each of the four topics in the book is sufficiently detailed and comprehensive that a useful understanding of the methods employed and the range of applicability of each is provided for the interested reader. W.S.B. Theory of NMR Parameters, I. Ando and G. A. Webb. Academic Press,London/ New York, 1983. 217 pages.$52.00; $30.00.
The NMR parametersfor which calculational methods are presentedin this volume are the chemical shift and coupling constant. For some reason,the introductory chapter contains, in addition to generalaccountsof theseparameters,what the authors describe as a “cursory” treatment of nuclear relaxation, which seemssomewhat out of place since no “theory” is provided in this area. The second chapter is an “Introduction to Quantum Chemistry,” which proceeds from the Schrijdinger equation through the variation and perturbation methods to MO, LCAO-SCF, SCF, empirical MO, CNDO, INDO, MINDO, ab initio, and valence bond approaches,all in 20 pages.Chapter 3 dealswith nuclear shielding and Chapter 5, which constitutes the last half of the book, gives the complete listing of two computer programs, one for calculating nuclear shielding by the FPT-INDO or CND0/2 procedure and the other for calculating shielding by the INDO/SOS procedure. Spin-spin coupling calculations are outlined in Chapter 4. This book may have some value as an introduction to the field. However, much of the material is available in other texts, such as those by Pople and Beveridge and by Memory, as well as in recent reviews of the field. Furthermore, the presentation of various methods is so condensed as to leave little room for more than a catalog, so that the reader is left lacking in much perspective on the present state of the art in calculational techniques.Whether or not the programs provided representthe methods which are most effective in making valid predictions is also a moot question. NMR students and theoreticians could profit by a good text or reference book in the area indicated by the title of the present work, but unfortunately this volume only makes a beginning toward meeting this need. W.S.B.
REVIEWS
363
The last, and by far the longest, chapter is by Stephen Perkins of the European Biology Laboratory and deals with the applications of the effects of ring currents on chemical shielding as a tool to gain information about molecular conformation of proteins and transfer RNA. Various methods of estimating the magnitudes of ring current shifts are reviewed,as are the crystallographicmethods by which the anisotropy effects can be “calibrated.” Results of various approachesto the calculation problem are compared and an appendix contains listings of computer programs for carrying out the calculations. Motional effects are discussed, as are other contributions to chemical shifts which may modify the structural interpretations, and results are presented in detail for a variety of macromolecules. The treatment of each of the four topics in the book is sufficiently detailed and comprehensive that a useful understanding of the methods employed and the range of applicability of each is provided for the interested reader. W.S.B. Theory of NMR Parameters, I. Ando and G. A. Webb. Academic Press,London/ New York, 1983. 217 pages.$52.00; $30.00.
The NMR parametersfor which calculational methods are presentedin this volume are the chemical shift and coupling constant. For some reason,the introductory chapter contains, in addition to generalaccountsof theseparameters,what the authors describe as a “cursory” treatment of nuclear relaxation, which seemssomewhat out of place since no “theory” is provided in this area. The second chapter is an “Introduction to Quantum Chemistry,” which proceeds from the Schrijdinger equation through the variation and perturbation methods to MO, LCAO-SCF, SCF, empirical MO, CNDO, INDO, MINDO, ab initio, and valence bond approaches,all in 20 pages.Chapter 3 dealswith nuclear shielding and Chapter 5, which constitutes the last half of the book, gives the complete listing of two computer programs, one for calculating nuclear shielding by the FPT-INDO or CND0/2 procedure and the other for calculating shielding by the INDO/SOS procedure. Spin-spin coupling calculations are outlined in Chapter 4. This book may have some value as an introduction to the field. However, much of the material is available in other texts, such as those by Pople and Beveridge and by Memory, as well as in recent reviews of the field. Furthermore, the presentation of various methods is so condensed as to leave little room for more than a catalog, so that the reader is left lacking in much perspective on the present state of the art in calculational techniques.Whether or not the programs provided representthe methods which are most effective in making valid predictions is also a moot question. NMR students and theoreticians could profit by a good text or reference book in the area indicated by the title of the present work, but unfortunately this volume only makes a beginning toward meeting this need. W.S.B.