
Annual Reports on NMR Spectroscopy
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Content
- Front Cover
- Annual Reports on NMR Spectroscopy
- Copyright
- Contents
- Contributors
- Preface
- Chapter One: NMR investigations of weak molecular interactions, with special focus on hydrogen bonding involving organic fluorine
- 1 Introduction
- 1.1 The nature and classification of intermolecular interactions
- 1.2 The Intermolecular attractive interactions
- 2 Hydrogen bonding
- 3 NMR spectroscopic techniques for the detection of HB and molecular interactions
- 4 Chemical shift mapping
- 4.1 1H Chemical shifts of free and interacting molecules
- 4.2 Concentration-dependent chemical shift mapping
- 4.3 Temperature-induced chemical shift mapping
- 4.4 Solvents polarity induced chemical shift mapping
- 5 Hydrogen exchange and H/D exchange
- 6 Correlation time induced relaxation studies
- 7 Relaxation edited study of intermolecular interactions
- 8 Nuclear overhauser effect (NOE) spectroscopy
- 9 Diffusion ordered spectroscopy (DOSY)
- 10 Detection of spin-spin couplings (J) mediated by intermolecular interactions
- 10.1 1JNH and the nature of H-bonding interactions
- 11 NMR study of organic fluorine involved interactions
- 11.1 Theoretical calculations
- 11.1.1 Non-covalent interaction (NCI)
- 11.1.2 Atoms in molecules (AIM)
- 11.1.3 Natural bond orbitals (NBO)
- 11.1.4 Molecular dynamics (MD)
- 12 NMR investigation of intermolecular interaction in small molecules
- 12.1 Hydrogen bonding in acid-base complexes
- 13 Intramolecular HB in organo fluorine molecules
- 13.1 Fluorinated derivatives of benzanilide
- 13.2 Trifluoromethyl derivatives of benzanilide
- 13.3 N-benzoylanthranilamides
- 13.3.1 Unusual chemical shift value of NH1 proton
- 13.3.2 XRD studies
- 13.4 Fluorinated derivatives of hydrazides
- 13.4.1 NCI plot
- 13.4.2 Atoms in molecules (AIM)
- 13.5 Derivatives of N'-benylidenbenzohydrazide
- 13.5.1 Temperature perturbation study
- 13.6 N´-phenylbenzohydrazide and its Halo derivatives
- 13.7 Fluoro derivatives of diphenyloxalohydrazide and dibenzoyloxalohydrazide
- 13.7.1 Relaxed potential energy scan
- 13.7.2 Molecular dynamics simulations
- 13.7.3 Conformational stability
- 13.7.3.1 Conformational analysis of molecules 1 and 2
- 13.7.3.2 Conformations of molecules 3 and 4
- 13.7.3.3 Effect of temperature on the conformations
- 13.7.3.4 Percentage of HB occurrences
- 13.7.3.5 Populations of conformers
- 13.7.4 Molecular interactions
- 13.8 Fluorinated diphenyloxamide derivatives
- 13.8.1 Chemical shift mapping
- 13.8.2 Theoretical calculations
- 13.8.3 Natural bond orbital (NBO) analyses
- 13.9 Ortho substituted dibenzoyl oxalamide derivatives
- 13.10 Derivatives of benzoyl phenyl oxalamide
- 13.11 Derivatives of imides
- 13.11.1 Chemical shift mapping
- 13.11.2 Theoretical calculations
- 13.11.2.1 Non-covalent interaction (NCI) calculations
- 13.11.2.2 Atoms in molecules (AIM) calculations
- 13.11.3 Conformational study
- 13.11.3.1 Relaxed potential energy scan
- 13.12 Derivatives of 1,10-binaphthalene-2,20-diamine (BINAM)
- 13.12.1 HB mediated coupling between NMR active nuclei
- 14 Conclusions
- Acknowledgements
- References
- Chapter Two: Magnetic resonance measurements of transcytolemmal water exchange
- 1 Introduction
- 2 Advances in MR techniques for measuring transcytolemmal water exchange
- 2.1 Advances in relaxation-based MR methods
- 2.1.1 Relaxation-based MR studies on cell suspensions
- 2.1.2 Relaxation-based MR studies on ex vivo biological tissue
- 2.1.3 Relaxation-based MR studies on in vivo biological tissue
- 2.2 Advances in diffusion-based MRI studies on transcytolemmal water exchange
- 2.2.1 Development of SDE measurement technique
- 2.2.2 Development of DDE measurement techniques
- 2.2.3 Comparison of different techniques
- 3 Summary and perspectives
- References
- Back Cover
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