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9780841236226

Modeling NMR Chemical Shifts Gaining Insights into Structure and Environment

by ;
  • ISBN13:

    9780841236226

  • ISBN10:

    0841236224

  • Format: Hardcover
  • Copyright: 1999-09-16
  • Publisher: American Chemical Society

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Summary

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.

Table of Contents

Preface xi
Recent Advances in Nuclear Magnetic Shielding Theory and Computational Methods
1(23)
Cynthia J. Jameson
Modeling NMR Chemical Shifts in Polymers and Amorphous Matter
24(16)
Isao Ando
Shigeki Kuroki
Hiromichi Kurosu
Masahito Uchida
Takeshi Yamanobe
NMR and Quantum Chemistry of Proteins and Model Systems
40(23)
Christina M. Szabo
Lori K. Sanders
William Arnold
Joshua S. Grimley
Nathalie Godbout
Michael T. McMahon
Benjamin Moreno
Eric Oldfield
NMR in Catalysis: Theoretical and Experimental Approaches
63(16)
John B. Nicholas
James F. Haw
Effects of a Static Electric Field on Molecular Magnetic Properties Employing the CTOCD Method: Shielding Polarizabilities of CO, H2O, and CH4 Compounds
79(14)
M. B. Ferraro
M. C. Caputo
C. Ridruejo
Extremely Fast Calculation of 13C Chemical Shift Tensors Using the Bond Polarization Theory
93(8)
Ulrich Sternberg
Wolfram Prieβ
Covering the Entire Periodic Table: Relativistic Density Functional Calculations of NMR Chemical Shifts in Diamagnetic Actinide Compounds
101(14)
Georg Schreckenbach
Stephen K. Wolff
Tom Ziegler
The Effect of Electron Correlation on the 19F Chemical Shifts in Fluorobenzenes
115(11)
Peter B. Karadakov
Graham A. Webb
James A. England
17O NMR Chemical Shifts in Peptides
126(12)
S. Kuroki
K. Yamauchi
Hiromichi Kurosu
S. Ando
Isao Ando
A. Shoji
T. Ozaki
A Conformational Study of the L-Alanine Residue in Polypeptides by Ab Initio 13C NMR Shielding Calculation
138(10)
Hiromichi Kurosu
Kouji Fukuyama
Shigeki Kuroki
Isao Ando
13C Chemical Shift-Conformation Relationship in the Chromophores of Rhodopsin and Bacteriorhodopsin
148(14)
Minoru Sakurai
Mitsuhito Wada
Hirohiko Houjou
Naoki Asakawa
Yoshio Inoue
Modeling of the 15N and 13C Chemical Shifts Tensors in Purine
162(15)
Julio C. Facelli
Jian Zhi Hu
Mark S. Solum
Ronald J. Pugmire
David M. Grant
Effects of Hydrogen Bonding on 1H Chemical Shifts
177(17)
Yufeng Wei
Ann E. McDermott
An Empirical Analysis of Proton Chemical Shifts in Nucleic Acids
194(13)
Annick Dejaegere
Richard A. Bryce
David A. Case
A New Proton NMR Shielding Model for Alkenes
207(13)
Ned H. Martin
Noah W. Allen, III
Everett K. Minga
Sal T. Ingrassia
Justin D. Brown
The NMR Chemical Shift: Local Geometry Effects
220(20)
Angel C. de Dios
Jennifer L. Roach
Ann E. Walling
Correlations between Transition-Metal NMR Chemical Shifts and Reactivities
240(11)
M. Buhl
Calculated Chemical Shielding Tensors as an Aid to Elucidating the Method of Attachment of Alkoxysilanes to Magnesium Chloride
251(8)
E. A. Moore
N. J. Clayden
Aluminum Magnetic Shielding Tensors and Electric Field Gradients for Aluminum(I) Hydride, Aluminum(I) Isocyanide, and the Aluminum(I) Halides: Ab Initio Calculations
259(18)
Myrlene Gee
Roderick E. Wasylishen
Modeling 17O NMR Tensors---efg and Chemical Shifts---in Oxides and Polyoxometallates
277(27)
Marc Henry
Local and Long-Range Effects on NMR Shieldings in Main-Group Metal Oxides and Nitrides
304(16)
J. A. Tossell
Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: The Effect of Geometry on Shielding
320(15)
Todd M. Alam
Application of Nuclear Shielding Surfaces to the Fundamental Understanding of Adsorption and Diffusion in Microporous Solids
335(15)
Cynthia J. Jameson
A. Keith Jameson
Angel C. de Dios
Rex E. Gerald II
Hyung-Mi Lim
Pavel Kostikin
Author Index 350(1)
Subject Index 351

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The New copy of this book will include any supplemental materials advertised. Please check the title of the book to determine if it should include any access cards, study guides, lab manuals, CDs, etc.

The Used, Rental and eBook copies of this book are not guaranteed to include any supplemental materials. Typically, only the book itself is included. This is true even if the title states it includes any access cards, study guides, lab manuals, CDs, etc.

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