有机化合物结构分析=Structural Analysis of Organic Compounds：英文电子书

书名页

内容提要

版权页

本书编写人员名单

致谢 （Acknowledgment）

Preface

前言

Chapter 1　Introduction of Spectroscopy

1.1　Introduction of Electromagnetic Radiation

1.1.1　Electromagnetic Spectrum^([1])

1.1.2　Interaction with Electromagnetic Wave

1.1.3　Wavelength（λ），Frequency（ν）and Energy（E）

1.2　Major Spectroscopic Techniques

1.2.1　Absorption Spectrum

1.2.2　Diffraction

1.2.3　Molecular and Fragment Spectrum

References

Problems

Chapter 2　Ultraviolet and Visible Spectroscopy

2.1　Introductions of Ultraviolet and Visible Spectroscopy

2.2　Principles of Ultraviolet and Visible Spectroscopy

2.3　Presentation of Ultraviolet and Visible Spectrum

2.4　Terms Describing UV Absorptions

2.5　Classification of Adsorption Bands

2.6　The Main Influencing Factors of the Maximum Wavelength

2.6.1　Conjugation Effect

2.6.2　Steric Effect

2.6.3　The Polarity of the Solvent

2.6.4　The pH of the Solution

2.7　Solvent

2.8　Relationship Between Molecular Structure and UV Spectrum

2.8.1　Saturated Hydrocarbon Compounds

2.8.2　The Simplest Unsaturated Compounds

2.8.3　The Conjugated Alkenes

2.8.4　The Conjugated Unsaturated Carbonyl Compounds

2.8.5　Aromatic Compounds

2.9　Application of UV Spectroscopy

2.9.1　Rules of Identification of Organic Compounds by UV Spectrum

2.9.2　Identification of Isomer

References

Problems

Chapter 3　Infrared Spectroscopy

3.1　Introductions of Infrared Spectroscopy

3.1.1　The Representation Method of Infrared Spectrum

3.1.2　Development of IR Spectroscopy

3.2　Basic Principle of Infrared Spectrum

3.2.1　Classical Harmonic Oscillator

3.2.2　Quantum Mechanical Harmonic Oscillator

3.2.3　Degrees of Freedom

3.2.4　Modes of Atomic Vibrations

3.2.5　Certain Terms

3.2.6　Factors Affecting Absorption Intensity

3.2.7　Important Regions in IR Spectra

3.3　Characteristic Group Absorptions of Organic Compounds

3.3.1　Alkanes

3.3.2　Alkenes

3.3.3　Alkynes

3.3.4　Aromatic Hydrocarbons

3.3.5　Alcohols，Phenols，and Ethers

3.3.6　Carbonyl Groups

3.3.7　Carboxylic Amide

3.3.8　Other Nitrogen Containing Compounds

3.4　Interpretation of IR Spectra

References

Problems

Chapter 4　Mass Spectrometry

4.1　Introduction

4.1.1　Principles

4.1.2　Instrumentation

4.2　Ionization Methods

4.2.1　Electron Ionization

4.2.2　Chemical Ionization

4.2.3　Electrospray Ionization

4.2.4　Atmospheric Pressure Chemical Ionization

4.2.5　Field Desorption Ionization

4.2.6　Fast Atom Bombardment Ionization

4.2.7　Matrix-Assisted Laser Desorption Ionization

4.3　Mass Analysers

4.3.1　Magnetic Sector Mass Spectrometers

4.3.2　Quadrupole Mass Spectrometers

4.3.3　Ion Trap Mass Spectrometers^([208])

4.3.4　Time-of-Flight Mass Spectrometers

4.3.5　Tandem Mass Spectrometers

4.4　Base Peak，Molecular Ions，Fragment Ions and Metastable Ions

4.4.1　Base Peak

4.4.2　Molecular Ions^([218])

4.4.3　Fragment Ions^([219])

4.4.4　Metastable Ions^([220])

4.5　Recognition of the Molecular Ion Peak

4.6　Determination of a Molecular Formula

4.7　Fragmentation

4.7.1　Representation of Fragmentation Processes

4.7.2　Simple Cleavage^([237])

4.8　Rearrangements

4.9　Fragmentation Modes of Various Classes of Organic Compounds

4.9.1　Hydrocarbons

4.9.2　Hydroxy Compounds

4.9.3　Ethers^([254])

4.9.4　Ketones

4.9.5　Aldehydes

4.9.6　Carboxylic Acids

4.9.7　Carboxylic Esters^([259])

4.9.8　Amines^([260])

4.9.9　Amides^([262])

References

Problems

Chapter 5　Nuclear Magnetic Resonance Spectroscopy

5.1　Introductions of Nuclear Magnetic Resonance

5.2　Principal of Nuclear Magnetic Resonance

5.3　^1H NMR Spectroscopy

5.3.1　Acquisition of ^1H NMR Spectroscopy

5.3.2　Chemical Shift^([284])

5.3.3　Integration （Signal Strength）^([292])

5.3.4　Factors Influencing the Chemical Shifts

5.3.5　Coupling Constants （Spin-Spin Interactions）^([304])

5.4　^(13)C NMR Spectroscopy

5.4.1　Broadband Decoupled ^(13)C Spectrum

5.4.2　DEPT ^(13)C NMR Spectrum

5.5　Two-Dimensional NMR

5.6　Solid State NMR

5.6.1　Introduction of Solid State NMR

5.6.2　Application of Solid-State NMR in Pharmaceutical Polymorphism^([345])

References

Problems

Chapter 6　Single Crystal X-ray Crystallography

6.1　Introductions of X-ray Crystallography

6.2　Crystal and Amorphous Solid^([370])

6.2.1　Single Crystal^([374])， Non-crystal， Twin Crystal^([375]) and Powder Crystal^([376])

6.2.2　Crystal Properties

6.2.3　Symmetry in Crystals

6.2.4　Crystal Growth^([400])

6.3　Discovery and Properties of X-ray

6.3.1　Discovery of X-ray

6.3.2　X-ray Properties

6.4　Diffraction of X-ray by Crystals

6.4.1　Laue Experiment^([432])

6.4.2　Brag Equation

6.4.3　Principle of Single Crystal X-ray Diffraction

6.4.4　X-ray Diffraction Data Collection

6.5　Calculations of Electronic Density Map^([461])

Phase Problem^([470])：

6.6　The Procedures for Crystal Structure Determination

6.7　Applications of Single Crystal X-ray Crystallography in Drug Discovery and Development

6.8　Summary

References

Problems

Chapter 7　Integrated Spectroscopic Analysis

7.1　Introduction

7.2　General Procedures

7.3　Examples

7.3.1　Compound A

7.3.2　Compound B

7.3.3　Compound C

7.3.4　Compound D

References

Problems

Answer to Problems

Index