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Informationen zum Autor Raymond Abraham was appointed lecturer in organic chemistry at the The University of Liverpool in 196. Since then he has remained at Liverpool, with two fellowships taken at the Mellon Institute and the University of Trondheim in 1966 and 1979 respectively, now holding the position of Emeritus Professor. His research interests include: Molecular modelling and Proton Chemical Shift Predictions; Non-bonded and Hydrogen bonding Interactions and Conformational Analysis; and Lanthanide Induced Shifts and Molecular Geometries. He has over 300 publications including three books and ten reviews. Mehdi Mobli is currently a post-doctoral research fellow at Manchester University, having completed his B.Sc in chemical engineering at Chalmers University of Technology in Sweden and his Ph.D. with Professor Abraham at The University of Liverpool. He has published 10 papers mainly in conjunction with Professor Abraham, all focused on the topic of this text. Klappentext * Provides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra* Discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software available* Allows students of organic chemistry to solve problems on 1H NMR with access to over 500 assigned spectra Zusammenfassung NMR is an invaluable tool in understanding protein and nucleic acid structure and function. Written by renowned experts in the field of NMR prediction and software development, Modelling 1H NMR Spectra of Organic Compounds examines one of the best, fastest, and most applicable pieces of NMR prediction software available. Inhaltsverzeichnis Preface. Chapter 1: Introduction to 1H NMR. 1.1 Historical background. 1.2 Basic Theory. 1.3 The 1H chemical shift. 1.3.1.Nuclear shielding, reference compounds,. 1.4. 1H Substituent chemical shifts (SCS). 1.4.1. Two-bond effects (H.C.X), Shoolery's rules,. 1.4.2. Three-bond effects (H.C.C.X). 1.4.3.1H SCS in olefins and aromatics. 1.5 Long range effects on 1H chemical shifts. 1.5.1. Steric (Van-der-Waals) shifts. 1.5.2. electric field and anisotropic shifts. 1.5.3. ã electron effects, aromatic ring currents. 1.5.4. Hydrogen bonding shifts. 1.6.Tables of 1H Chemical Shifts of Common Cyclic Systems. Chapter 2: Interpretation of 1H NMR coupling patterns. 2.1 Fine Structure due to HH coupling. 2.2 The Analysis of NMR Spectra. 2.2.1. Nomenclature of the spin system, chemical and magnetic equivalence. 2.2.2. Two interacting nuclei, the AB spectrum. 2.2.3. Three interacting nuclei, the ABX spectrum. 2.2.4. Four interacting nuclei, the ABRX spectrum, the AA?XX? spectrum. 2.2.5. Iterative Computer Analysis, examples. 2.3. The Mechanism of Spin-Spin Coupling. 2.3.1. Geminal HH Couplings. 2.3.2. Vicinal HH Couplings, CH:CH couplings, CH.CH couplings. 2.3.3. Ab-initio calculations of couplings. 2.3.4. Long-range HH Couplings. 2.4. HF Couplings. 2.4.1. Geminal HF Couplings. 2.4.2. Vicinal HF Couplings, CH:CF couplings, CH.CF couplings. 2.4.3. Long-range HF Couplings. Chapter 3: Methods of Predicting 1H Chemical Shifts. 3.1. Quantum mechanical calculations of 1H Chemical shifts. 3.2. The Data Base Approach, the Hose code. 3.3. Semi-empirical calculations,. 3.4. Theory of the CHARGE program,. 3.4.1 Through Bond Effects. 3.4.2 1H Chemical Shifts in Substituted Methanes and Ethanes. 3.4.3 Through Space Effects, steric, electric field, magnetic anisotropy. 3.4.4Hydrogen Bonding Shifts, ab-initio calculations. 3.4.5 Aromatic Compounds, ring currents, ã-electron densities. Chapter 4: Modelling 1H C...
