Spectroscopy

4.

Molecular Spectroscopy

4.1.

Rotational Spectroscopy

4.1.1.

4.1.1.1.

Molecular Rotation

4.1.1.2.

Moment of Inertia

4.1.1.3.

Rotational Constants

4.1.2.

Rigid Rotor Model

4.1.2.1.

4.1.2.2.

Energy Level Expression

4.1.2.3.

Rotational Quantum Numbers

4.1.3.

Selection Rules

4.1.3.1.

Dipole Moment Requirement

4.1.3.2.

Change in Rotational Quantum Number

4.1.4.

Spectral Features

4.1.4.1.

4.1.4.2.

Line Intensities

4.1.4.3.

Temperature Dependence

4.1.5.

Instrumentation

4.1.5.1.

Microwave Sources

4.1.5.1.1.

4.1.5.1.2.

4.1.5.2.

4.1.5.3.

Resonant Cavities

4.1.5.4.

4.1.5.4.1.

Crystal Detectors

4.1.5.4.2.

4.1.6.

4.1.6.1.

Bond Length Determination

4.1.6.2.

Bond Angle Determination

4.1.6.3.

Molecular Structure Elucidation

4.1.6.4.

Isotopic Substitution Studies

4.2.

Vibrational Spectroscopy

4.2.1.

Infrared Spectroscopy

4.2.1.1.

4.2.1.1.1.

Molecular Vibrations

4.2.1.1.2.

Dipole Moment Changes

4.2.1.1.3.

Vibrational Modes

4.2.1.2.

Types of Molecular Vibrations

4.2.1.2.1.

Stretching Vibrations

4.2.1.2.1.1.

Symmetric Stretching

4.2.1.2.1.2.

Asymmetric Stretching

4.2.1.2.2.

Bending Vibrations

4.2.1.2.2.1.

In-plane Bending

4.2.1.2.2.2.

Out-of-plane Bending

4.2.1.3.

Harmonic Oscillator Model

4.2.1.3.1.

Energy Quantization

4.2.1.3.2.

Vibrational Quantum Numbers

4.2.1.3.3.

Zero-Point Energy

4.2.1.4.

4.2.1.4.1.

Morse Potential

4.2.1.4.2.

4.2.1.4.3.

Combination Bands

4.2.1.4.4.

4.2.1.5.

4.2.1.5.1.

Degrees of Freedom

4.2.1.5.2.

Linear Molecules

4.2.1.5.3.

Nonlinear Molecules

4.2.1.5.4.

Group Theory Applications

4.2.1.6.

Selection Rules

4.2.1.6.1.

Fundamental Transitions

4.2.1.6.2.

Overtone Transitions

4.2.1.6.3.

Combination Transitions

4.2.1.7.

Instrumentation

4.2.1.7.1.

Dispersive IR Spectrometers

4.2.1.7.1.1.

Prism Spectrometers

4.2.1.7.1.2.

Grating Spectrometers

4.2.1.7.2.

Fourier Transform Infrared Spectrometers

4.2.1.7.2.1.

Michelson Interferometer

4.2.1.7.2.2.

Advantages of FTIR

4.2.1.7.2.2.1.

Multiplex Advantage

4.2.1.7.2.2.2.

Throughput Advantage

4.2.1.7.2.2.3.

Wavenumber Accuracy

4.2.1.8.

Sample Handling Techniques

4.2.1.8.1.

Gas Phase Samples

4.2.1.8.1.1.

4.2.1.8.1.2.

Variable Path Length Cells

4.2.1.8.2.

Liquid Phase Samples

4.2.1.8.2.1.

4.2.1.8.2.2.

4.2.1.8.3.

Solid Phase Samples

4.2.1.8.3.1.

4.2.1.8.3.2.

4.2.1.8.3.3.

4.2.1.8.4.

Attenuated Total Reflectance

4.2.1.8.4.1.

4.2.1.8.4.2.

Penetration Depth

4.2.1.9.

Spectral Interpretation

4.2.1.9.1.

Characteristic Group Frequencies

4.2.1.9.1.1.

4.2.1.9.1.2.

4.2.1.9.1.3.

4.2.1.9.1.4.

4.2.1.9.1.5.

4.2.1.9.1.6.

4.2.1.9.2.

Fingerprint Region

4.2.1.9.2.1.

Complex Vibrational Patterns

4.2.1.9.2.2.

Molecular Identification

4.2.1.9.3.

Environmental Effects

4.2.1.9.3.1.

Hydrogen Bonding

4.2.1.9.3.2.

Solvent Effects

4.2.1.9.3.3.

4.2.1.10.

Quantitative Analysis

4.2.1.10.1.

Beer-Lambert Law Applications

4.2.1.10.2.

Baseline Correction

4.2.1.10.3.

Peak Integration

4.2.2.

Raman Spectroscopy

4.2.2.1.

4.2.2.1.1.

4.2.2.1.2.

Polarizability Changes

4.2.2.1.3.

Virtual Energy States

4.2.2.2.

Types of Raman Scattering

4.2.2.2.1.

Stokes Scattering

4.2.2.2.2.

Anti-Stokes Scattering

4.2.2.2.3.

Rayleigh Scattering

4.2.2.3.

Polarizability Theory

4.2.2.3.1.

Induced Dipole Moment

4.2.2.3.2.

Polarizability Tensor

4.2.2.4.

Selection Rules

4.2.2.4.1.

Polarizability Change Requirement

4.2.2.4.2.

Comparison with IR Selection Rules

4.2.2.4.3.

Mutual Exclusion Rule

4.2.2.5.

Instrumentation

4.2.2.5.1.

4.2.2.5.1.1.

Argon Ion Lasers

4.2.2.5.1.2.

Helium-Neon Lasers

4.2.2.5.1.3.

4.2.2.5.2.

4.2.2.5.3.

4.2.2.5.4.

4.2.2.5.4.1.

Photomultiplier Tubes

4.2.2.5.4.2.

4.2.2.6.

Comparison with IR Spectroscopy

4.2.2.6.1.

Complementary Information

4.2.2.6.2.

Advantages of Raman

4.2.2.6.2.1.

Water Compatibility

4.2.2.6.2.2.

Low-Frequency Vibrations

4.2.2.6.3.

Limitations of Raman

4.2.2.6.3.1.

Fluorescence Interference

4.2.2.6.3.2.

Laser Power Requirements

4.2.2.7.

Advanced Raman Techniques

4.2.2.7.1.

Surface-Enhanced Raman Spectroscopy

4.2.2.7.1.1.

Enhancement Mechanisms

4.2.2.7.1.2.

SERS Substrates

4.2.2.7.2.

Resonance Raman Spectroscopy

4.2.2.7.2.1.

Electronic Resonance

4.2.2.7.2.2.

Selective Enhancement

4.2.2.7.3.

Coherent Anti-Stokes Raman Spectroscopy

4.2.2.7.3.1.

4.2.2.8.

4.2.2.8.1.

Structural Analysis

4.2.2.8.2.

Polymorphism Studies

4.2.2.8.3.

Biological Systems

4.2.2.8.4.

Material Characterization

4.3.

Electronic Spectroscopy

4.3.1.

4.3.1.1.

Electronic Transitions

4.3.1.2.

Molecular Orbitals

4.3.1.3.

Chromophores and Auxochromes

4.3.2.

Types of Electronic Transitions

4.3.2.1.

σ to σ* Transitions

4.3.2.1.1.

High Energy Transitions

4.3.2.1.2.

Saturated Hydrocarbons

4.3.2.2.

n to σ* Transitions

4.3.2.2.1.

Heteroatom Lone Pairs

4.3.2.2.2.

Alcohols and Amines

4.3.2.3.

π to π* Transitions

4.3.2.3.1.

Conjugated Systems

4.3.2.3.2.

Aromatic Compounds

4.3.2.4.

n to π* Transitions

4.3.2.4.1.

Carbonyl Compounds

4.3.2.4.2.

Lower Intensity Transitions

4.3.3.

4.3.3.1.

4.3.3.1.1.

4.3.3.1.2.

4.3.3.1.3.

Conjugated Systems

4.3.4.

4.3.4.1.

Effect on Absorption

4.3.4.1.1.

Bathochromic Shift

4.3.4.1.2.

Hypsochromic Shift

4.3.4.1.3.

Hyperchromic Effect

4.3.4.1.4.

Hypochromic Effect

4.3.5.

Franck-Condon Principle

4.3.5.1.

Vertical Transitions

4.3.5.2.

Vibrational Structure

4.3.5.3.

4.3.6.

Instrumentation

4.3.6.1.

Single-Beam Spectrophotometers

4.3.6.2.

Double-Beam Spectrophotometers

4.3.6.3.

Diode Array Spectrophotometers

4.3.6.4.

4.3.6.4.1.

Deuterium Lamps

4.3.6.4.2.

4.3.6.4.3.

Xenon Arc Lamps

4.3.6.5.

4.3.6.6.

4.3.6.6.1.

Photomultiplier Tubes

4.3.6.6.2.

4.3.6.6.3.

4.3.7.

Quantitative Analysis

4.3.7.1.

Beer-Lambert Law Applications

4.3.7.2.

Calibration Curves

4.3.7.3.

Standard Addition Method

4.3.7.4.

Internal Standards

4.3.7.5.

Multicomponent Analysis

4.3.8.

4.3.8.1.

Concentration Determination

4.3.8.2.

Kinetic Studies

4.3.8.3.

Equilibrium Studies

4.3.8.4.

Conjugated System Analysis

4.3.8.5.

Protein and Nucleic Acid Analysis

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5. Magnetic Resonance Spectroscopy