Vibrational Optical Activity Principles and Applications 1st Edition by Laurence Nafie ISBN 0470032480 978-0470032480

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Product details: 

ISBN 10: 0470032480 

ISBN 13: 978-0470032480

Author: Laurence A. Nafie

This unique book stands as the only comprehensive introduction to vibrational optical activity (VOA) and is the first single book that serves as a complete reference for this relatively new, but increasingly important area of molecular spectroscopy.

Key features:

• A single-source reference on this topic that introduces, describes the background and foundation of this area of spectroscopy.
• Serves as a guide on how to use it to carry out applications with relevant problem solving.
• Depth and breadth of the subject is presented in a logical, complete and progressive fashion.

Although intended as an introductory text, this book provides in depth coverage of this topic relevant to both students and professionals by taking the reader from basic theory through to practical and instrumental approaches.

Table of contents: 

1. Overview of Vibrational Optical Activity
1.1 Introduction to Vibrational Optical Activity
 1.1.1 Field of Vibrational Optical Activity
 1.1.2 Definition of Vibrational Circular Dichroism
 1.1.3 Definition of Vibrational Raman Optical Activity
 1.1.4 Unique Attributes of Vibrational Optical Activity
  1.1.4.1 VOA is the Richest Structural Probe of Molecular Chirality
  1.1.4.2 VOA is the Most Structurally Sensitive Form of Vibrational Spectroscopy
  1.1.4.3 VOA Can be Used to Determine Unambiguously the Absolute Configuration of a Chiral Molecule; VOA Spectra Can be Used to Determine the Solution-State Conformer Populations
  1.1.4.4 Conformer Populations
  1.1.4.5 VOA Can be Used to Determine the ee of Multiple Chiral Species of Changing Absolute and Relative Concentration

1.2 Origin and Discovery of Vibrational Optical Activity
 1.2.1 Early Attempts to Measure VOA
 1.2.2 Theoretical Predictions of VCD
 1.2.3 Theoretical Predictions of ROA
 1.2.4 Discovery and Confirmation of ROA
 1.2.5 Discovery and Confirmation of VCD

1.3 VCD Instrumentation Development
 1.3.1 First VCD Measurements – Dispersive, Hydrogen-Stretching Region
 1.3.2 Near-IR VCD Measurements
 1.3.3 Mid-IR VCD Measurements
 1.3.4 Fourier Transform VCD Instrumentation
 1.3.5 Commercially Available VCD Instrumentation

1.4 ROA Instrumentation Development
 1.4.1 First ROA Measurements – Single Channel ICP-ROA
 1.4.2 Multi-Channel ROA Measurements
 1.4.3 Backscattering ROA Measurements
 1.4.4 SCP-ROA Measurements
 1.4.5 DCP-ROA Measurements
 1.4.6 Commercially Available ROA Instruments

1.5 Development of VCD Theory and Calculations
 1.5.1 Models of VCD Spectra
  1.5.1.1 Coupled Oscillator Model
  1.5.1.2 Fixed Partial Charge Model
  1.5.1.3 Localized Molecular Orbital Model
  1.5.1.4 Charge Flow Model
  1.5.1.5 Ring Current Model
 1.5.2 Vibronic Coupling Theory of VCD
 1.5.3 Magnetic Field Perturbation Formulation of VCD
 1.5.4 Nuclear Velocity Perturbation Formulation of VCD
 1.5.5 Ab Initio Calculations of VCD Spectra
 1.5.6 Commercially Available Software for VCD Calculations

1.6 Development of ROA Theory and Calculations
 1.6.1 Original Theory of ROA
 1.6.2 Models of ROA Spectra
 1.6.3 General Unrestricted Theory of Circular Polarization ROA
 1.6.4 Linear Polarization ROA
 1.6.5 Theory of Resonance ROA in the SES Limit
 1.6.6 Near Resonance Theory of ROA
 1.6.7 Ab Initio Calculations of ROA Spectra
 1.6.8 Quantum Chemistry Programs for ROA Calculations

1.7 Applications of Vibrational Optical Activity
 1.7.1 Biological Applications of VOA
 1.7.2 Absolute Configuration Determination
 1.7.3 Solution-State Conformation Determination
 1.7.4 Enantiomeric Excess and Reaction Monitoring
 1.7.5 Applications with Solid-Phase Sampling

1.8 Comparison of Infrared and Raman Vibrational Optical Activity
 1.8.1 Frequency Ranges and Structural Sensitivities
 1.8.2 Instrumental Advantages and Disadvantages
 1.8.3 Sampling Methods and Solvents
 1.8.4 Computational Advantages and Disadvantages

1.9 Conclusions
References

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2. Vibrational Frequencies and Intensities
2.1 Separation of Electronic and Vibrational Motion
 2.1.1 Born-Oppenheimer Approximation
 2.1.2 Electronic Structure Problem
 2.1.3 Nuclear Structure Problem
 2.1.4 Nuclear Potential Energy Surface
 2.1.5 Transitions Between Electronic States
 2.1.6 Electronic Transition Current Density

2.2 Normal Modes of Vibrational Motion
 2.2.1 Vibrational Degrees of Freedom
 2.2.2 Normal Modes of Vibrational Motion
 2.2.3 Visualization of Normal Modes
 2.2.4 Vibrational Energy Levels and States
 2.2.5 Transitions Between Vibrational States
 2.2.6 Complete Adiabatic Approximation
 2.2.7 Vibrational Probability Density and Vibrational Transition Current Density

2.3 Infrared Vibrational Absorption Intensities
 2.3.1 Position and Velocity Dipole Strengths
 2.3.2 Atomic Polar Tensors
 2.3.3 Nuclear Dependence of the Electronic Wavefunction
 2.3.4 Vibronic Coupling Formulation of VA Intensities
 2.3.5 Equivalence Relationships

2.4 Vibrational Raman Scattering Intensities
 2.4.1 General Unrestricted (GU) Theory of Raman Scattering
 2.4.2 Vibronic Theory of Raman Intensities
 2.4.3 Raman Scattering Tensors and Invariants
 2.4.4 Polarization Experiments and Scattering Geometries
 2.4.5 Depolarization and Reversal Ratios
 2.4.6 Isolation of Raman Scattering Invariants
 2.4.7 Far-From-Resonance Approximation
 2.4.8 Near Resonance Theory of Raman Scattering
 2.4.9 Resonance Raman Scattering
 2.4.10 Single Electronic State Resonance Approximation

References

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3. Molecular Chirality and Optical Activity
3.1 Definition of Molecular Chirality
 3.1.1 Historical Origins
 3.1.2 Molecular Symmetry Definition of Chirality
 3.1.3 Absolute Configuration of Chiral Molecules
  3.1.3.1 Chiral Center
  3.1.3.2 Helix
  3.1.3.3 Chiral Axis
  3.1.3.4 Chiral Plane
 3.1.4 True and False Chirality
 3.1.5 Enantiomers, Diastereomers, and Racemic Mixtures

3.2 Fundamental Principles of Natural Optical Activity
 3.2.1 Polarization States of Radiation
 3.2.2 Mueller Matrices and Stokes Vectors
 3.2.3 Definition of Optical Activity
 3.2.4 Optical Activity Observables
  3.2.4.1 Complex Index of Refraction
  3.2.4.2 Absorption Observables
  3.2.4.3 Circular Dichroism and Ellipticity Observables
  3.2.4.4 Optical Rotation Angle and Optical Rotatory Dispersion Observables

3.3 Classical Forms of Optical Activity
 3.3.1 Optical Rotation and Optical Rotatory Dispersion
 3.3.2 Circular Dichroism
 3.3.3 Kramers-Kronig Transform Between CD and ORD
 3.3.4 Lorentzian Dispersion and Absorption Relationships
 3.3.5 Dipole and Rotational Strengths
 3.3.6 Magnetic Optical Activity

3.4 Newer Forms of Optical Activity
 3.4.1 Infrared Optical Activity, VCD, and IR-ECD
  3.4.1.1 VCD-ECD Overlap
 3.4.2 Vacuum Ultraviolet and Synchrotron Circular Dichroism
 3.4.3 Rayleigh and Raman Optical Activity, RayOA and ROA
  3.4.3.1 ROA Overlaps
 3.4.4 Magnetic Vibrational Optical Activity
 3.4.5 Fluorescence Optical Activity, FDCD and CPL
  3.4.5.1 FOA and ROA Overlap
 3.4.6 Other Forms of Optical Activity
  3.4.6.1 X-Ray Circular Dichroism
  3.4.6.2 Neutron Optical Activity
  3.4.6.3 Far-Infrared and Rotational CD
  3.4.6.4 NMR Chiral Discrimination

References

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Tags: Laurence Nafie, Vibrational Optical, Activity Principles