Introduction to Infrared and Raman Spectroscopy - 2nd Edition - ISBN: 9780121825522, 9780323161602

Introduction to Infrared and Raman Spectroscopy

2nd Edition

Authors: Norman Colthup
eBook ISBN: 9780323161602
Imprint: Academic Press
Published Date: 28th January 1975
Page Count: 536
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Description

Introduction to Infrared and Raman Spectroscopy focuses on the theoretical and experimental aspects of infrared and Raman spectroscopy, with emphasis on detailed group frequency correlations and their vibrational origin. Topics covered include vibrational and rotational spectra, molecular symmetry, methyl and methylene groups, triple bonds and cumulated double bonds, and olefin groups. Aromatic and heteroaromatic rings are also considered, along with carbonyl compounds and molecular vibrations. This book is comprised of 14 chapters and begins with a discussion on the use of Raman and infrared spectroscopy to study the vibrational and rotational frequencies of molecules, paying particular attention to photon energy and degrees of freedom of molecular motion. The quantum mechanical harmonic oscillator and the anharmonic oscillator are described. The next chapter focuses on the experimental techniques and instrumentation needed to measure infrared absorption spectra and Raman spectra. Symmetry is then discussed from the standpoint of the spectroscopist. The following chapters explore the vibrational origin of group frequencies, with an emphasis on mechanical effects; spectra-structure correlations; and the spectra of compounds such as ethers, alcohols, and phenols. The final chapter demonstrates how the frequencies and forms of a nonlinear molecule's normal modes of vibration may be calculated mathematically. This monograph will be a useful resource for spectroscopists and physical scientists.

Table of Contents


Preface

Chapter I Vibrational and Rotational Spectra

1.1 Introduction

1.2 Photon Energy

1.3 Degrees of Freedom of Molecular Motion

1.4 Normal Modes of Vibration

1.5 Mechanical Molecular Models

1.6 Coordinates Used to Describe Molecular Vibrations

1.7 Classical Vibrational Frequency Formula for Diatomic Molecule

1.8 Infrared Absorption and the Change in Dipole Moment

1.9 Anharmonicity and Overtones

1.10 Vibrational Potential Function

1.11 Introduction to the Quantum Effect

1.12 The Quantum Mechanical Harmonic Oscillator

1.13 The Boltzmann Distribution Function

1.14 Vibrational Transitions and Infrared Absorption

1.15 The Anharmonic Oscillator

1.16 Combination and Difference Bands

1.17 Fermi Resonance

1.18 Rotation of Linear Molecules

1.19 Rotational Transitions and Infrared Absorption

1.20 The Non Rigid Rotator

1.21 Rotational Line Intensities

1.22 Types of Rotators

1.23 Rotation of Symmetric Top Molecules

1.24 Vibrational-Rotational Spectrum, Classical Picture

1.25 Vibrational-Rotational Spectrum, Quantum Mechanical Treatment

1.26 Vibrational-Rotational Spectrum Non Rigid Rotator

1.27 Spherical Top Molecules

1.28 Symmetrical Top Molecules

1.29 Asymmetrical Top Molecules

1.30 The Raman Effect

1.31 Polarizability

1.32 The Tensor Character of the Polarizability

1.33 Depolarization Ratio

1.34 Pure Rotational Raman Spectra

Chapter 2 Experimental Considerations

2.1 Source of Infrared Radiation

2.2 Infrared Monochromators and Filters

2.3 Infrared Detectors

2.4 Commercial Instruments

2.5 Instrument Calibration

2.6 Sample Handling Techniques

2.7 Quantitative Analysis

2.8 Polarized Infrared Radiation

2.9 Infrared Fourier Transform Spectroscopy

2.10 Raman Sources

2.11 Raman Spectrographs

2.12 Raman Measurements

Chapter 3 Molecular Symmetry

3.1 Symmetry Properties

3.2 Point Groups

3.3 Group Theory

3.4 Group Theory Applied to Point Groups

3.5 Representations of Groups

3.6 Irreducible Representations

3.7 The Character Table

3.8 Irreducible Representation Components in a Representation

3.9 Transformation Properties of a Vector

3.10 The Number of Fundamentals of Each Type

3.11 Selection Rules

3.12 Infrared Activity of Fundamentals

3.13 Raman Activity of Fundamentals

3.14 Overtone and Combination Bands

3.15 Symmetry Coordinates

3.16 Isotope Effects and the Product Rule

3.17 Character Tables and Selection Rules

Chapter 4 The Vibrational Origin of Group Frequencies

4.1 Introduction

4.2 Diatomic Oscillators

4.3 Coupled Oscillators

4.4 Unsymmetrical Coupled Oscillators

4.5 X-H Stretching Frequencies

4.6 Triple Bond Vibrations

4.7 Cumulated Double Bonds

4.8 The Linear M1-M2-M3 Model

4.9 X-C ≡ N Compounds

4.10 Carbonyl and C=C Compounds

4.11 Cyclic Compound Stretching Vibrations

4.12 The Bent M1-M2-M1, Stretching Frequencies

4.13 Noncyclic Single Bond Vibrations

4.14 Bend-Bend Interaction

4.15 Bend Stretch Interaction

4.16 Multiple Oscillator Groups

4.17 Interaction Force Constant Effects

4.18 Hydrogen Bonding

Chapter 5 Methyl and Methylene Groups

5.1 Introduction to Group Frequencies

5.2 Methyl Groups

5.3 CH3 Stretching Vibrations

5.4 CH3 Deformation Vibrations

5.5 CH3 Rock Vibrations

5.6 Methylene Groups

5.7 CH2 Stretching Vibrations

5.8 CH2 Deformation Vibrations

5.9 CH2 Wag Vibrations

5.10 CH2 Rock Vibrations

5.11 CH2 Twisting Vibrations

5.12 CH2 in Cyclic Compounds

5.13 Carbon-Hydrogen Group

Chapter 6 Triple Bonds and Cumulated Double Bonds

6.1 Introduction

6.2 Monosubstituted Acetylenes

6.3 Disubstituted Acetylenes

6.4 Aliènes

6.5 Nitriles

6.6 Nitrile N-Oxides and Complexes

6.7 Cyanates

6.8 Isocyanates

6.9 Thiocyanates

6.10 Isothiocyanates

6.11 Nitriles on a Nitrogen Atom

6.12 Carbodiimides

6.13 Ketene Imines

6.14 Diazo Compounds

6.15 Azides

6.16 Aryl Diazonium Salts

6.17 Isocyanides

6.18 Ketenes

6.19 Cyanide Ions

6.20 Cyanate Ions

6.21 Thiocyanate Ions

6.22 Metal Carbonyls

6.23 Three and Four Cumulated Double Bonds

Chapter 7 Olefin Groups

7.1 Non Cyclic Olefins

7.2 Olefinic Hydrogen Wagging Vibrations

7.3 Cyclic C=C

Chapter 8 Aromatic and Heteroaromatic Rings

8.1 Benzene Rings

8.2 The Carbon-Carbon Vibrations

8.3 The 1600cm-1 Region

8.4 The 1500cm-1 Region

8.5 The 700cm-1 Region

8.6 The 900-700cm-1 CH Wag Bands

8.7 The 2000-1650cm-1 Summation Bands

8.8 The 1300-1000cm-1 Region

8.9 The 850-600cm-1 Region

8.10 The 550-400cm-1 Region

8.11 Condensed Ring Aromatic Compounds

8.12 Pyridines

8.13 Pyridine N-Oxides

8.14 Pyrimidines

8.15 Triazines

8.16 Alkyl- or Aryl-Substituted Triazines

8.17 Melamines and Guanamines

8.18 Chloro-, Oxy-, and Thio-substituted Triazines

8.19 Tetrazines

8.20 Heteroaromatic Five-Membered Ring Compounds

8.21 Cyclopentadienyl Ring-Metal Complexes

Chapter 9 Carbonyl Compounds

9.1 Introduction

9.2 Mass Effects

9.3 Bond Angle Effects

9.4 Inductive Effects

9.5 Mesomeric Effects

9.6 Ketones

9.7 α-Chloro Ketones

9.8 Conjugated Ketones

9.9 Conjugated Hydrogen Bonded Ketones

9.10 Bond Angle Effects in Ketones

9.11 Aldehyde CH Vibrations

9.12 Aldehyde Carbonyl Vibrations

9.13 Aldehyde C—C

9.14 Ester C=O

9.15 Ester C—O

9.16 Out-of-Plane Hydrogen Vibrations in Unsaturated Esters

9.17 Groups Next to the Carbonyl in Esters

9.18 Groups on the Oxygen Atoms in Esters

9.19 Lactones

9.20 Thiol Esters and Related Compounds

9.21 Organic Carbonate Derivatives and Related Compounds

9.22 Oxalates

9.23 Anhydrides

9.24 Peroxides, Acyl or Aroyl

9.25 Halogen-Substituted Carbonyls

9.26 Carboxylic Acid OH Stretch

9.27 Carboxyl-Carbonyl Stretch

9.28 Carboxyl OH Bending and C—O Stretching

9.29 Monomeric Acids

9.30 Aliphatic Peroxy Acids

9.31 Aromatic Acids

9.32 Aliphatic Bands in Long Chain n-Aliphatic Carboxylic Acids, Ester, and Soaps

9.33 Carboxyl Salts

9.34 Amino Acids

9.35 Amido Acids

9.36 Unsubstituted Amides

9.37 TV-Substituted Amides (trans)

9.38 N-Substituted Amides (cis) (Lactams)

9.39 Disubstituted Amides

9.40 Ureas

9.41 Carbamates

9.42 Hydroxamic Acids

9.43 Imides

9.44 Isocyanurates

9.45 Acid Hydrazides

Chapter 10 Ethers, Alcohols, and Phenols

10.1 Aliphatic Ethers

10.2 Aromatic Ethers

10.3 Vinyl Ethers

10.4 Cyclic Ether Linkages

10.5 Oxirane Ring Compounds

10.6 OH Stretch in Alcohols and Phenols

10.7 C—O Stretch

10.8 OH Deformation

10.9 Phenols

10.10 Non Cyclic Acetals and Related Compounds

10.11 Cyclic Acetals

10.12 Carbohydrates

10.13 Peroxides

Chapter 11 Amines, C=N, and N=O Compounds

11.1 NH2 Stretch in Amines

11.2 NH2 Deformation in Amines

11.3 NH

11.4 C—N in Aliphatic Amines

11.5 C—N in Aromatic Amines

11.6 Aliphatic Bands in Amines

11.7 The Ammonium Ion

11.8 Amine Salts

11.9 C=N Groups

11.10 Nitro Group

11.11 Organic Nitrates

11.12 Nitramines

11.13 Organic Nitrates

11.14 Inorganic Nitrates and Nitrites

11.15 N=N Azo

11.16 Azoxy and Azothio Groups

11.17 C-Nitroso Compounds

11.18 Nitrosamines

Chapter 12 Compounds, Containing Boron, Silicon, Phosphorus, Sulfur, or Halogen

12.1 Boron Compounds

12.2 B—O

12.3 B—OH

12.4 B—N

12.5 B—H

12.6 B—Cl

12.7 B—CH3

12.8 B-Phenyl

12.9 Silicon Compounds

12.10 Si—H

12.11 Si—CH3

12.12 Si—CH2—R

12.13 Si—C6H5

12.14 Si—CH=CH2

12.15 Si—O—R

12.16 Si—O—C6H5

12.17 Si—O—S i

12.18 Si—OH

12.19 Si—Halogen

12.20 Si—N

12.21 Phosphorus Compounds

12.22 P—H

12.23 PO

12.24 P—OH

12.25 P—O—P

12.26 PO2—, POS—, PO32—, PO43—

12.27 P—O—C (Aliphatic)

12.28 P—O—C (Phenyl)

12.29 P—CH2

12.30 P—CH3

12.31 P—Phenyl

12.32 P=S

12.33 P—SH

12.34 P—N

12.35 P=N

12.36 P—F, P—Cl, P—C

12.37 S—H

12.38 Sulfides and Disulfides

12.39 CH2—S

12.40 CH3—S

12.41 S—CH=CH2

12.42 S—Aryl

12.43 S—F

12.44 SO

12.45 SO2

12.46 Sulfones

12.47 Sulfonamides

12.48 Sulfonic Acids

12.49 Sulfonic Acid Salts

12.50 Sulfinic Acids

12.51 HSO4 -

12.52 SO42—

12.53 SO32—

12.54 S—O—CH2

12.55 Thionylamine

12.56 C=S

12.57 (FHF)-

12.58 FCH

12.59 FC=C

12.60 FC=O

12.61 F—Aryl

12.62 CF Stretch

12.63 C—Cl

12.64 C—Br

12.65 C—I

12.66 Aryl Halides

12.67 Organometallic Compounds

Chapter 13 Major Spectra-Structure Correlations by Spectral Regions

13.1 Introduction

13.2 3700-3100cm-1 (OH, NH, and≡CH)

13.3 3100-3000cm-1 (Aryl, Olefinic, and Three-Membered Ring CH)

13.4 3000-2700cm-1' (Aliphatic CH)

13.5 3100-2400cm-1 (Acidic and Strongly Bonded Hydrogens)

13.6 2600-2100cm-1 (SH,BH,PH,and SiH)

13.7 2300-1900cm-1 (X=Y and X=Y=Z)

13.8 2000-1700cm-1 (Aryl and Olefinic Overtones)

13.9 1900-1550cm-1 (C=O)

13.10 1700-1550cm-1(C=C and C=N)

13.11 600-1450cm-1 (N=O)

13.12 1660-1500cm-1 (NH2, NH3+, and CNH)

13.13 1620-1420cm-1(Aromatic and Heteroaromatic Rings)

13.14 1500-1250cm-1 (CH3 and CH2)

13.15 1470-1310cm-1 (B—O, B—N, NO3-, CO32-, and NH4-)

13.16 1400-1000cm-1 (SO2, SO3-, SO, and SO42-)

13.17 1300-1140cm-1 (P=O)

13.18 1350-1120cm-1 ( CF3 and CF2 )

13.19 1350-1150cm-1( CH2 and CH Wag)

13.20 1300-1000cm-1 (C—O)

13.21 1100-830cm-1 (Si—O and P—O)

13.22 1000-600cm-1 (Olefinic CH Wag)

13.23 900-700cm-1 (Aromatic CH Wag)

13.24 830-500cm-1 (CCI, CBr, snd Cl)

13.25 Near Infrared Region Correlation Chart

13.26 Carbon-Hydrogen Stretching Region Correlation Chart

13.27 Sodium Chloride Region Correlation Charts

13.28 Low Frequency Infrared Region

13.29 Selected Infrared Spectra Illustrating Functional Group Frequencies

13.30 Selected Raman Spectra

Chapter 14 The Theoretical Analysis of Molecular Vibrations

14.1 Normal Modes of Vibration

14.2 The Linear Triatomic Model's Stretching Frequencies

14.3 Internal Coordinates

14.4 Vibrational Solution Using Internal Coordinates

14.5 The G Matrix

14.6 The L Matrix

14.7 Normal Coordinates

14.8 Potential Energy Distribution

14.9 The Form of the Normal Coordinates

14.10 Symmetry Coordinates

14.11 The CHCI3 Molecule

14.12 The Internal Coordinates for CHCI3

14.13 The Symmetry Coordinates for CHCI3

14.14 The G Matrix for CHCI3

14.15 The F Matrix for CHCI3

14.16 The Secular Determinants for CHCI3

14.17 The Frequencies of the CDCI3 Molecules

14.18 Comparison of Experimental and Calculated Wavenumbers

14.19 The Form of the Chloroform Normal Coordinates

14.20 The Potential Function Problem

14.21 A Review of Matrix Notation

14.22 The Normal Coordinate Problem in Matrix Form

Index

Details

No. of pages:
536
Language:
English
Copyright:
© Academic Press 1975
Published:
Imprint:
Academic Press
eBook ISBN:
9780323161602

About the Author

Norman Colthup