05177nam 2200625 a 450 991013962600332120230725050816.01-119-97753-31-283-17786-297866131778651-119-97651-01-119-97650-2(CKB)2550000000041219(EBL)693155(OCoLC)747411939(SSID)ssj0000542348(PQKBManifestationID)11336187(PQKBTitleCode)TC0000542348(PQKBWorkID)10509838(PQKB)10708524(MiAaPQ)EBC693155(Au-PeEL)EBL693155(CaPaEBR)ebr10483268(CaONFJC)MIL317786(EXLCZ)99255000000004121920110502d2011 uy 0engur|n|---|||||txtccrVibrational optical activity[electronic resource] principles and applications /Laurence A. NafieChichester [England] ;Syracuse, N.Y. Wiley20111 online resource (400 p.)Description based upon print version of record.0-470-03248-0 Includes bibliographical references and index.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 Spectroscopy1.1.4.3 VOA Can be Used to Determine Unambiguously the Absolute Configuration of a Chiral Molecule1.1.4.4 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 Development1.3.1 First VCD Measurements - Dispersive, Hydrogen-Stretching Region1.3.2 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 Spectra1.5.1.1 Coupled Oscillator Model1.5.1.2 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 ROA1.6.4 Linear Polarization ROA1.6.5 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 Activity1.8.1 Frequency Ranges and Structural SensitivitiesThis 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. AVibrational spectraVibrational spectra.539.6Nafie Laurence A96099MiAaPQMiAaPQMiAaPQBOOK9910139626003321Vibrational optical activity96732UNINA