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Modeling NMR Chemical Shifts : Gaining Insights into Structure and Environment - Julio C. Facelli

Modeling NMR Chemical Shifts

Gaining Insights into Structure and Environment

By: Julio C. Facelli (Editor), Angel C. De Dios (Editor)

Hardcover Published: 16th September 1999
ISBN: 9780841236226
Number Of Pages: 384

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This volume reviews the brief history of NMR chemical shielding and presents 'snap shots' of the developing field, including: new methodologies to calculate NMR chemical shifts, calculation of chemical shifts in molecular systems of biological interest, advances in the undestanding of chemical shifts, and the modelling of chemical shifts in inorganic compounds.

"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 "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" "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 1H 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 "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 1H 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 "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 todifferent 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 ofchemical 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. Theremaining 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 1H chemical shifts, elucidating the role of local geometry in defining NMR chemical shifts, and modeling chemicalshifts in inorganic compounds."--Journal of the American Chemical Society

Preface
Recent Advances in Nuclear Magnetic Shielding Theory and Computational Methods
Modeling NMR Chemical Shifts in Polymers and Amorphous Matter
NMR and Quantum Chemistry of Proteins and Model Systems
NMR in Catalysis: Theoretical and Experimental Approaches
Effects of a Static Electric Field on Molecular Magnetic Properties Employing the CTOCD Method: Shielding Polarizabilities of CO, H2O, and CH4 Compounds
Extremely Fast Calculation of 13C Chemical Shift Tensors Using the Bond Polarization Theory
Covering the Entire Periodic Table: Relativistic Density Functional Calculations of NMR Chemical Shifts in Diamagnetic Actinide Compounds
The Effect of Electron Correlation on the 19F Chemical Shifts in Fluorobenzenes
17O NMR Chemical Shifts in Peptides
A Conformational Study of the L-Alanine Residue in Polypeptides by Ab Initio 13C NMR Shielding Calculation
13C Chemical Shift--Conformation Relationship in the Chromophores of Rhodopsin and Bacteriorhodopsin
Modeling of the 15N and 13C Chemical Shifts Tensors in Purine
Effects of Hydrogen Bonding on 1H Chemical Shifts
An Empirical Analysis of Proton Chemical Shifts in Nucleic Acids
A New Proton NMR Shielding Model for Alkenes
The NMR Chemical Shift: Local Geometry Effects
Correlations between Transition-Metal NMR Chemical Shifts and Reactivities
Calculated Chemical Shielding Tensors as an Aid to Elucidating the Method of Attachment of Alkoxysilanes to Magnesium Chloride
Aluminum Magnetic Shielding Tensors and Electric Field Gradients for Aluminum(I) Hydride, Aluminum(I) Isocyanide, and the Aluminum(I) Halides: Ab Initio Calculations
Modeling 17O NMR Tensors--efg and Chemical Shifts--in Oxides and Polyoxometallates
Local and Long-Range Effects on NMR Shieldings in Main-Group Metal Oxides and Nitrides
Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: The Effect of Geometry on Shielding
Application of Nuclear Shielding Surfaces to the Fundamental Understanding of Adsorption and Diffusion in Microporous Solids
Author Index
Subject Index
Table of Contents provided by Publisher. All Rights Reserved.

ISBN: 9780841236226
ISBN-10: 0841236224
Series: ACS Symposium
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 384
Published: 16th September 1999
Publisher: AMER CHEMICAL SOC
Country of Publication: US
Dimensions (cm): 23.57 x 16.31  x 2.34
Weight (kg): 0.58