LEADER 05529nam 2200661 450 001 9910819924703321 005 20210604115022.0 010 $a3-527-66463-7 010 $a3-527-66461-0 010 $a3-527-66464-5 035 $a(CKB)3710000000335675 035 $a(EBL)1911672 035 $a(SSID)ssj0001540854 035 $a(PQKBManifestationID)11936750 035 $a(PQKBTitleCode)TC0001540854 035 $a(PQKBWorkID)11534454 035 $a(PQKB)11396515 035 $a(MiAaPQ)EBC1911672 035 $a(Au-PeEL)EBL1911672 035 $a(CaPaEBR)ebr11048206 035 $a(CaONFJC)MIL769760 035 $a(OCoLC)900343634 035 $a(PPN)201593173 035 $a(EXLCZ)993710000000335675 100 $a20150508h20152015 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aStructure elucidation in organic chemistry $ethe search for the right tools /$fedited by Mari?a-Magdalena Cid and Jorge Bravo 210 1$aWeinheim, Germany :$cWiley-VCH,$d2015. 210 4$dİ2015 215 $a1 online resource (1216 p.) 300 $aDescription based upon print version of record. 311 $a3-527-33336-3 320 $aIncludes bibliographical references at the end of each chapters and index. 327 $aCover; 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 Structure 327 $a2.3 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) 327 $a3.8 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 Elucidation 327 $a5.1 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 Molecules 327 $a6.5 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; References 327 $aChapter 8: Structural Elucidation of Small Organic Molecules Assistedby NMR in Aligned Media 330 $aIntended 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. Speci 606 $aOrganic compounds$xStructure 606 $aNuclear magnetic resonance spectroscopy 615 0$aOrganic compounds$xStructure. 615 0$aNuclear magnetic resonance spectroscopy. 676 $a547.12 702 $aCid$b Mari?a-Magdalena 702 $aBravo$b Jorge 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910819924703321 996 $aStructure elucidation in organic chemistry$94029293 997 $aUNINA