Vibrational optical activity principles and applications.

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 to...

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Main Author Nafie, Laurence A
Format eBook Book
LanguageEnglish
Published Chichester WILEY 2011
Wiley
John Wiley & Sons, Incorporated
Wiley-Blackwell
Edition1
Subjects
Science
Spectroscopy & Spectrum Analysis
Vibrational spectra
Online AccessGet full text
ISBN9780470032480
0470032480
1119976502
9781119976509
1119977541
9781119977544
DOI10.1002/9781119976516

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Abstract 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.
AbstractList 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.
Author Nafie, Laurence A
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Notes Includes bibliographical references and index
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Snippet 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...
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SubjectTerms Science
Spectroscopy & Spectrum Analysis
Vibrational spectra
SubjectTermsDisplay Science
Spectroscopy & Spectrum Analysis
Subtitle principles and applications.
TableOfContents Vibrational optical activity: principles and applications -- Contents -- Preface -- 1. Overview of Vibrational Optical Activity -- 2. Vibrational Frequencies and Intensities -- 3. Molecular Chirality and Optical Activity -- 4. Theory of Vibrational Circular Dichroism -- 5. Theory of Raman Optical Activity -- 6. Instrumentation for Vibrational Circular Dichroism -- 7. Instrumentation for Raman Optical Activity -- 8. Measurement of Vibrational Optical Activity -- 9. Calculation of Vibrational Optical Activity -- 10. Applications of Vibrational Optical Activity -- Appendix A: Models of VOA Intensity -- Appendix B: Derivation of Probability and Current Densities from Multi-Electron Wavefunctions for Electronic and Vibrational Transitions -- Appendix C: Theory of VCD for Molecules with Low-Lying Excited Electronic States -- Appendix D: Magnetic VCD in Molecules with Non-Degenerate States -- Index
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 -- 3.4.6 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 -- 4 Theory of Vibrational Circular Dichroism -- 4.1 General Theory of VCD -- 4.1.1 Definitions of VCD Intensity and Rotational Strength -- 4.1.2 Complete Adiabatic Correction to the Born-OppenheimerApproximation -- 4.1.3 Derivation of the Complete Adiabatic Wavefunction -- 4.1.4 Vibronic Coupling Theory of VCD and IR Intensity -- 4.1.5 Origin Dependence of the Rotational Strength -- 4.1.5.1 General Description of Origin Dependence -- 4.1.5.2 Distributed Origin Gauge and Effective Origin Independence -- 4.2 Formulations of VCD Theory -- 4.2.1 Average Excited-State Energy Approximation -- 4.2.2 Magnetic Field Perturbation Theory -- 4.2.3 Sum-Over-States Vibronic Coupling Theory -- 4.2.4 Nuclear Velocity Perturbation Theory -- 4.2.5 Energy Second-Derivative Theory -- 4.2.6 Other Formulations of VCD Theory -- 4.3 Atomic Orbital Level Formulations of VCD Intensity
5.5.2.2 TES Theory with two A-Term Contributing States (TES-A)
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 -- 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
4.3.1 Atomic Orbital Basis Descriptions of Transition Moments -- 4.3.1.1 Position Form of the Electronic APT -- 4.3.1.2 Velocity Form of the Electronic APT -- 4.3.1.3 Electronic AAT -- 4.3.2 Velocity Dependent Atomic Orbitals -- 4.3.2.1 Field Adiabatic Velocity Gauge -- 4.3.2.2 Complete Adiabatic Nuclear Velocity Gauge -- 4.3.3 Field Adiabatic Velocity Gauge Transition Moments -- 4.3.4 Gauge Invariant Atomic Orbitals and AATs -- 4.3.5 Complete Adiabatic Nuclear Velocity Gauge Transition Moments -- 4.3.5.1 Velocity APT with Nuclear Velocity Gauge Atomic Orbitals -- 4.4 Transition Current Density and VCD Intensities -- 4.4.1 Relationship Between Vibrational TCD and VA Intensity -- 4.4.2 Relationship Between Vibrational TCD and VCD Intensity -- References -- 5 Theory of Raman Optical Activity -- 5.1 Comparison of ROA to VCD Theory -- 5.2 Far-From Resonance Theory (FFR) of ROA -- 5.2.1 Right-Angle ROA Scattering -- 5.2.2 Backscattering ROA -- 5.2.3 Forward and Magic Angle Scattering ROA -- 5.3 General Unrestricted (GU) Theory of ROA -- 5.3.1 ROA Tensors -- 5.3.2 Forms of ROA -- 5.3.3 CP-ROA Invariants -- 5.3.4 CP-ROA Observables and Invariant Combinations -- 5.3.5 Backscattering CP-ROA Observables -- 5.3.6 LP-ROA Invariants -- 5.3.7 LP-ROA Observables and Invariant Combinations -- 5.4 Vibronic Theories of ROA -- 5.4.1 General Unrestricted Vibronic ROA Theory -- 5.4.2 Vibronic Levels of Approximation -- 5.4.3 Near Resonance Vibronic Raman Theory -- 5.4.4 Levels of the Near Resonance Raman Theory -- 5.4.5 Near Resonance Theory of ROA -- 5.4.6 Reduction of the Near Resonance Theory to the Far-From Resonance Theory of ROA -- 5.5 Resonance ROA Theory -- 5.5.1 Strong Resonance in the Single Electronic State (SES) Limit -- 5.5.2 Strong Resonance Involving Two Excited Electronic States -- 5.5.2.1 TES Theory With a Single B-Term Contributing State (TES-B)
VIBRATIONAL OPTICAL ACTIVITY: Principles and Applications -- Contents -- Preface -- 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 -- 1.1.4.4 VOA Spectra Can be Used to Determine the Solution-State 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 -- 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
Title Vibrational optical activity
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