NMR Spectroscopic Parameters : Theories and Models, Computational Codes and Calculations.

Format:

Book

Author/Creator:

Aucar, Gustavo Adolfo.

Series:

New Developments in NMR Series

New Developments in NMR Series ; v.Volume 38

Language:

English

Subjects (All):

Nuclear magnetic resonance spectroscopy.

Quantum chemistry.

Physical Description:

1 online resource (533 pages)

Edition:

1st ed.

Place of Publication:

Cambridge : Royal Society of Chemistry, The, 2025.

Summary:

Providing a basic presentation of theories and models mostly used for the theoretical understanding and calculation of spectroscopic parameters of NMR spectroscopy, this book also details their applications in both model systems and complex systems.

Contents:

Cover

Title

Copyright

Preface

Contents

Part I: Theories and Models

Chapter 1 An Introduction to Quantum Chemical Methods for the Calculation of NMR Parameters: Different Sides of the Coin

1.1 Introduction

1.2 Quantum Chemical Representation of NMR Parameters

1.2.1 Nonrelativistic Representation

1.2.2 Relativistic Representation

1.3 Quantum Chemistry Methods for NMR Parameters

1.3.1 The Polarization Propagator Methods

1.3.2 The Density Functional Theory Methods

1.3.3 Other Ab Initio Wave-function-based Correlation Methods for NMR Parameters

Acknowledgements

References

Chapter 2 Polarization Propagator Calculations of NMR Spin–Spin Coupling Constants

2.1 Introduction

2.2 Exact Theory

2.2.1 The Spin–Spin Coupling Hamiltonians

2.2.2 The Spin–Spin Coupling Constant in Terms of the Polarization Propagator

2.2.3 The Polarization Propagator and Its Equation of Motion

2.3 Approximate Theories for Calculating Coupling Constants

2.3.1 Perturbative Polarization Propagator Methods

2.3.2 Other Approximate Methods

2.4 Computational Aspects

2.5 Applications of Polarization Propagator Methods

2.6 Discussion and Summary

Acknowledgements Generated by AI.

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ISBN:

1-83767-802-2

1-83767-801-4

OCLC:

1530659247