Infrared and Raman Spectroscopy: Principles and Spectral Interpretation

Infrared and Raman Spectroscopy: Principles and Spectral Interpretation explains the background, core principles and tests the readers understanding of the important techniques of Infrared and Raman Spectroscopy. These techniques are used by chemists, environmental scientists, forensic scientists etc to identify unknown chemicals. In the case of an organic chemist these tools are part of an armory of techniques that enable them to conclusively prove what compound they have made, which is essential for those being used in medical applications. The book reviews basic principles, instrumentation, sampling methods, quantitative analysis, origin of group frequencies and qualitative interpretation using generalized Infrared (IR) and Raman spectra. An extensive use of graphics is used to describe the basic principles of vibrational spectroscopy and the origins of group frequencies, with over 100 fully interpreted FT-IR and FT-Raman spectra included and indexed to the relevant qualitative interpretation chapter. A final chapter with forty four unknown spectra and with a corresponding answer key is included to test the readers understanding. Tables of frequencies (peaks) for both infrared and Raman spectra are provided at key points in the book and will act as a useful reference resource for those involve interpreting spectra. This book provides a solid introduction to vibrational spectroscopy with an emphasis placed upon developing critical interpretation skills. Ideal for those using and analyzing IR and Raman spectra in their laboratories as well as those using the techniques in the field. Uniquely integrates discussion of IR and Raman spectra Theory illustrated and explained with over 100 fully interpreted high quality FT-IR and FT-Raman spectra (4 cm-1 resolution) Selected problems at the end of chapters and 44 unknown IR and Raman spectra to test readers understanding (with a corresponding answer key)

TABLE OF CONTENTS

• Infrared and Raman Spectroscopy
• Principles and Spectral Interpretation
• Copyright
• Dedication
• Preface
• 1 Introduction: Infrared and Raman Spectroscopy
  • 1. Historical Perspective: IR and Raman Spectroscopy
  • References
• 2 Basic Principles
  • 1. Electromagnetic radiation
  • 2. Molecular motion/degrees of freedom
    • 2.1. Internal Degrees of Freedom
  • 3. Classical harmonic oscillator
  • 4. Quantum mechanical harmonic oscillator
  • 5. IR Absorption Process
  • 6. The Raman scattering process
  • 7. Classical description of the Raman effect
  • 8. Symmetry: IR and Raman active vibrations
  • 9. Calculating the vibrational spectra of molecules
  • References
• 3 Instrumentation and Sampling Methods
  • 1. Instrumentation
    • 1.1. Dispersive Systems
    • 1.2. Dispersive Raman Instrumentation
    • 1.3. Sample Arrangements for Raman Spectroscopy
    • 1.4. Interferometric Spectrometers
      • 1.4.1. FT-IR Spectrometers
      • 1.4.2. FT-Raman Spectrometers
  • 2. Sampling Methods for IR Spectroscopy
    • 2.1. IR Transmitting Materials
    • 2.2. Sampling Techniques
    • 2.3. Transmission IR
      • 2.3.1. Liquids and Solutions
      • 2.3.2. Cast Films
        • 2.3.3. Solid-Powdered Samples: KBr Discs and Nujol Mulls
        • Nujol mull
        • KBr disc sample preparation
      • 2.3.4. Melts
    • 2.4. Reflection Techniques
      • 2.4.1. Attenuated Total Reflectance (ATR)
      • 2.4.2. Diffuse Reflectance
    • 2.5. Microscopy
      • 2.5. Transmission IR Microscopy
      • 2.5.2. Reflection IR Microscopy
  • 3. Quantitative Analysis
    • 3.1. Relationship of IR and Raman Signal to Analyte Concentration
    • 3.2. Quantitative Analysis: Ratio Method
      • 3.2.1. Fractional Linear Calibration Equations
    • 3.3. Example of Quantitation Using Ratio Method of Analysis
  • References
• 4 Environmental Dependence of Vibrational Spectra
  • 1. Solid, Liquid, Gaseous States
  • 2. Hydrogen Bonding
  • 3. Fermi Resonance
  • References
• 5 Origin of Group Frequencies
  • 1. Coupled Oscillators
    • 2. Rules of Thumb for Various Oscillator Combinations
  • References
• 6 IR and Raman Spectra-Structure Correlations: Characteristic Group Frequencies
  • 1. X–H stretching group (X=O, S, P, N, Si, B)
  • 2. Aliphatic groups
  • 3. Conjugated aliphatics and aromatics
    • 3.1. Alkyl-Substituted Olefinic Groups
    • 3.2. Triple and Cumulated Double Bonds
    • 3.3. Aromatic Benzene Rings
      • 3.3.1.Aryl CH Wag
    • 3.4. Fused Ring Aromatics
    • 3.5. Heterocyclic Aromatic Six-Membered Ring Compounds
      • 3.5.1. Pyridines
      • 3.5.2. Triazines and Melamines
      • 3.5.3. Five–membered Ring Heterocyclic Compounds
  • 4. Carbonyl groups
    • 4.1. Review of Selected Carbonyl Species
    • 4.2. Factors that Effect Carbonyl Frequencies
  • 5. C–O and C–N Stretches
  • 6. N=O and other Nitrogen containing compounds
  • 7. C-Halogen and C–S Containing compounds
  • 8. S=O, P=O, B–O/B–N and Si–O compounds
  • 9. Inorganics
  • References
• 7. General Outline and Strategies for IR and Raman Spectral Interpretation
  • 1. Tools of the trade
  • 2. IR Sample preparation issues
    • 2.1. Select Suitable Sampling and Know the Limitations
  • 3. Overview of spectral interpretation
    • 3.1. Hierarchy of Quality for Spectral Reference Libraries
    • 3.2. Computer-Based Libraries and Software Tools
    • 3.3. Define the Problem that Needs to be Solved
    • 3.4. Examine the IR and Raman Spectrum
  • 4. Interpretation guidelines and major spectra–structure correlations
    • 4.1. Hydroxy (OH), Amino (NH), and Acetylene (.CH) Groups: 3700–3100 cm-1
    • 4.2. Unsaturated Aryl and Olefinic Groups: 3200–2980 cm 1
    • 4.3. Aliphatic Groups: 3000–2700 cm 1
    • 4.4. Acidic Protons: 3100–2400 cm 1
    • 4.5. SH, BH, PH, and SiH: 2600–2100 cm 1
    • 4.6. Triple Bonds and Cumulated Double Bonds: 2300–1900 cm 1
    • 4.7. Carbonyl-Containing Species: 1900–1550 cm 1
    • 4.8. Olefinic (C=C), Imino (C=N), and Azo (N=N) Compounds: 1690–1400 cm 1
    • 4.9. Organic Nitrates (N=O): 1660–1450 cm–1
    • 4.10. Amine NH Deformation Vibrations for Amines, Amine Salts, and Amide Compounds: 1660–1500 cm–1
    • 4.11. Aromatic and Hetero-aromatic Rings: 1620–1420 cm–1
    • 4.12. Methyl and Methylene Deformation Vibrations: 1500–1250 cm–1
    • 4.13. Carbonate, Nitrate, Ammonium, and B–O Type Compounds: 1480–1310 cm–1
    • 4.14. Organic and Inorganic SOx Type and Thiocarbonyl (C=S) Compounds: 1400–900 cm–1
    • 4.15. P=O-Containing Compounds: 1350–1080 cm–1
    • 4.16. Fluorinated Alkane Groups: 1350–1000 cm–1
    • 4.17. C–O Stretching Vibrations: 1300–750 cm–1
    • 4.18. Si–O and P–O Containing Compounds: 1280–830 cm–1
    • 4.19. CH Wag of Olefinic and Acetylenic Compounds: 1000–600 cm–1
    • 4.20. Aromatic In-plane 2,4,6 Radial Carbon In-phase Stretch: 1290–990 cm–1
    • 4.21. Aromatic CH Wag: 900–700 cm–1
    • 4.22. Halogen-Carbon Stretch: 850–480 cm–1
    • 4.23. OH, NH, NH2 Wag: 900–500 cm–1
    • 4.24. Metal Oxides: 800–200 cm–1
• 8 Illustrated IR and Raman Spectra Demonstrating Important Functional Groups
  • 1. Aliphatic
  • 2. C=C Double bonds
  • 3. Triple bonds
  • 4. Aromatic rings
  • 5. Ketones, esters, and anhydrides
  • 6. Amides, ureas, and related compounds
  • 7. Alcohols
  • 8. Ethers
  • 9. Amines and amine salts
  • 10. C=N Compounds
  • 11. N=O Compounds
  • 12. Azo Compound
  • 13. Boronic acid compound
  • 14. Chlorine, bromine, and fluorine compounds
  • 15. Sulfur compounds
  • 16. Phosphorus compounds
  • 17. Siloxane Compounds
  • 18. Inorganic compounds
  • 19. Polymers and biopolymers
• 9 Unknown IR and Raman Spectra
• IR Correlation Charts
• Index

 

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