Modeling NMR Chemical Shifts Gaining Insights

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.

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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Modeling NMR Chemical Shifts Gaining Insights into Structure and Environment

Summary

Table of Contents

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Modeling NMR Chemical Shifts Gaining Insights into Structure and Environment

Summary

Table of Contents

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