05529nam 2200661 450 991081992470332120210604115022.03-527-66463-73-527-66461-03-527-66464-5(CKB)3710000000335675(EBL)1911672(SSID)ssj0001540854(PQKBManifestationID)11936750(PQKBTitleCode)TC0001540854(PQKBWorkID)11534454(PQKB)11396515(MiAaPQ)EBC1911672(Au-PeEL)EBL1911672(CaPaEBR)ebr11048206(CaONFJC)MIL769760(OCoLC)900343634(PPN)201593173(EXLCZ)99371000000033567520150508h20152015 uy 0engur|n|---|||||txtccrStructure elucidation in organic chemistry the search for the right tools /edited by María-Magdalena Cid and Jorge BravoWeinheim, Germany :Wiley-VCH,2015.©20151 online resource (1216 p.)Description based upon print version of record.3-527-33336-3 Includes bibliographical references at the end of each chapters and index.Cover; Related Titles; Title Page; Copyright; Preface; List of Contributors; Chapter 1: Interaction of Radiation with Matter; 1.1 Introduction; 1.2 Spectroscopy: A Definition; 1.3 Electromagnetic Radiation; 1.4 Electromagnetic Spectrum; 1.5 Interaction of Radiation with Matter; 1.6 Magnetic Spectroscopies; 1.7 Pulse Techniques in NMR Spectroscopy; 1.8 Line Widths; 1.9 Selection Rules; 1.10 Summary of Spectroscopic Techniques; References; Chapter 2: Computational Spectroscopy Tools for Molecular Structure Analysis; 2.1 Introduction; 2.2 Potential Energy Surface and Molecular Structure2.3 Computational Aspects for Spectroscopic Techniques2.4 Application and Case Studies; Acknowledgments; References; Chapter 3: Absolute Configuration and Conformational Analysis of Chiral Compounds via Experimental and Theoretical Prediction of Chiroptical Properties: ORD, ECD, and VCD; 3.1 Introduction; 3.2 Chirality; 3.3 What is a Chiroptical Method?; 3.4 Quantum Mechanical (Ab Initio) Methods for Predicting Chiroptical Properties; 3.5 Electronic Circular Dichroism (ECD); 3.6 Vibrational Circular Dichroism (VCD); 3.7 Optical Rotatory Dispersion (ORD)3.8 When More than One Method is Needed3.9 Concluding Remarks; References; Chapter 4: Mass Spectrometry Strategies in the Assignment of Molecular Structure: Breaking Chemical Bonds before Bringing the Pieces of the Puzzle Together; 4.1 Introduction; 4.2 Instrumentation and Technology; 4.3 Breaking Chemical Bonds - Fragmentation Reactions; 4.4 Confirmation of Identity; 4.5 Putting the Puzzle Together - Structure Elucidation of Unknowns; 4.6 Conclusions and Perspectives; Abbreviations; References; Chapter 5: Basic Principles of IR/Raman: Applications in Small Molecules Structural Elucidation5.1 Introduction5.2 Characteristic Vibrational Modes: Diatomics and Chemical Bonds; 5.3 Fundamental Vibrational Modes and Molecular Structure; 5.4 Selection Rules and Finding the Number of Normal Modes in Each Symmetry Species; 5.5 The Vibrational Assignment of Raman and Infrared Spectra; 5.6 Conclusions; References; Chapter 6: Solid-State NMR Applications in the Structural Elucidation of Small Molecules; 6.1 Introduction; 6.2 Line-Narrowing and Sensitivity Enhancement Methods in ssNMR Spectroscopy; 6.3 Probing Dynamics in Solids; 6.4 Application of ssNMR Spectroscopy to Small Molecules6.5 NMR of Molecules on Surfaces (DNP)6.6 NMR Crystallography; Acronyms; References; Chapter 7: Simplified NMR Procedures for the Assignment of the Absolute Configuration; 7.1 Introduction; 7.2 Single Derivatization Methods for Mono- and Polyfunctional Compounds; 7.3 Resin-Bound Chiral Derivatizing Agents (Mix and Shake Method); 7.4 Non-resin in Tube Assignment (BPG and BINOL Borates); 7.5 Tandem HPLC-NMR: Simultaneous Enantioresolution and Configurational Assignment; 7.6 Assignment Based on the Chemical Shifts from the Auxiliaries; 7.7 Scope and Conclusions; ReferencesChapter 8: Structural Elucidation of Small Organic Molecules Assistedby NMR in Aligned MediaIntended for advanced readers, this is a review of all relevant techniques for structure analysis in one handy volume. As such, it provides the latest knowledge on spectroscopic and related techniques for chemical structure analysis, such as NMR, optical spectroscopy, mass spectrometry and X-ray crystallography, including the scope and limitation of each method. As a result, readers not only become acquainted with the techniques, but also the advantages of the synergy between them. This enables them to choose the correct analytical method for each problem, saving both time and resources. SpeciOrganic compoundsStructureNuclear magnetic resonance spectroscopyOrganic compoundsStructure.Nuclear magnetic resonance spectroscopy.547.12Cid María-MagdalenaBravo JorgeMiAaPQMiAaPQMiAaPQBOOK9910819924703321Structure elucidation in organic chemistry4029293UNINA