Electronic Effects in Organic Chemistry

Name: Electronic Effects in Organic Chemistry
Brand: Springer
Price: 149.79 EUR
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Barbara Kirchner(Herausgeber*in)

Springer (Verlag)

Erschienen am 27. Oktober 2014

VII, 192 Seiten

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978-3-662-43582-3 (ISBN)

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Inhalt

Intro
Preface
Contents
Carbenes from Ionic Liquids
1 Introduction
2 Chemistry and Applications of NHCs
3 Carbenes from Ionic Liquids
4 Formation of Other Kinds of Neutral Species from ILs
5 Summary
References
QM/MM Investigations Of Organic Chemistry Oriented Questions
1 Introduction
2 Fundamentals of the QM/MM Approach
2.1 QM Approaches Used in QM/MM Applications
2.2 Force-Fields Used in QM/MM Applications
2.3 Handling of the QM/MM Partitioning and Coupling
2.4 Sampling Techniques for Determining Structures and Reaction Paths
2.5 Conformational Search and Determination of Stationary Points
2.6 Determination of Reaction Pathways
3 Applications
3.1 Structures in Solvents Due to Ions
3.2 QM/MM Applications of Solvent Effects for Organic Reactions
3.3 QM/MM Based Computational Spectroscopy
3.4 Summary and Perspectives
References
Electronic Stress as a Guiding Force for Chemical Bonding
1 The Electron-Preceding Picture
2 Background
2.1 The Electronic Stress Tensor
2.2 Quantum Theory of Atoms in Molecules
3 The Electronic Stress Tensor
3.1 History
3.2 Properties
3.2.1 Link to the Electronic Wavefunction
3.2.2 Link to the Forces on Electrons
3.2.3 Inherent Ambiguity
4 Applications of the Stress Tensor
4.1 Computational Methods
4.2 Chemical Bond Characterization
4.3 Fracture, Migration, and Formation of Chemical Bonds
4.4 Ehrenfest-Force Partitioning
5 Past, Present, and Future
References
Controlling Supramolecular Assembly Using Electronic Effects
1 Introduction
1.1 Fundamental Challenges in Supramolecular Synthesis
1.2 The Hydrogen Bond [12]
1.3 From Molecular to Supramolecular
1.4 Methodologies
1.4.1 Co-Crystallizations for Probing Intermolecular Interactions
1.4.2 Theoretical Foundation
2 Case Studies
2.1 Relating Supramolecular Yield to the Charge on the Hydrogen-Bond Donor
2.2 Relating Supramolecular Yield to the Charge on the Hydrogen-Bond Acceptor
2.2.1 Pyrazoles Versus Methyl-Substituted Pyrazoles [36]
2.2.2 Balancing Synthons: The Supramolecular Selectivity of Iso-Nicotinamide [46]
2.2.3 The Supramolecular Balance Between N-Heterocycles and an Amide
3 Synthesis of Ternary Co-Crystals
4 Electrostatic Potential Is Better than pKa
5 Conclusions
References
A Theoretical and Experimental Chemist´s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures
1 Introduction
2 Hydrogen Bonding and Other Structure Affecting Interactions from a Theoretical Chemist´s Point of View
2.1 Static Quantum Chemical Calculations
2.2 Ab Initio Molecular Dynamics
3 Hydrogen Bonding and Structure Affecting Interactions from an Experimentalist´s Point of View
3.1 Examples of Preferential Interactions in Binary Ionic Liquid Mixtures
3.2 Bulk Physicochemical Properties of Binary Ionic Liquid Mixtures
3.3 Predicting Physicochemical Properties of Binary Ionic Liquid Mixtures
3.4 A Closer Look: Excess Properties of Binary Ionic Liquid Mixtures
3.5 1H NMR Spectroscopic Results
4 Conclusions
References
Index

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