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The importance of Pi-interactions in crystal engineering : frontiers in crystal engineering / Edited by Edward R.T. Tiekink And Júlio Zukerman-Schpector
Contributor(s): Resource type: Ressourcentyp: Buch (Online)Book (Online)Language: English Publisher: Hoboken : John Wiley & Sons, 2012Edition: Online-AusgDescription: Online-Ressource (1 online resource.)ISBN:- 9781119945895
- 9781280591525
- 1280591528
- 9780470688274
- 9781119945888
- 548/.3 23
- 548.3
- QD921
- QD921 .I44 2012
Contents:
Summary: Preface xiii List of Contributors xv 1 The CH/π Hydrogen Bond: Implication in Crystal Engineering 1 Motohiro Nishio, Yoji Umezawa, Hiroko Suezawa and Sei Tsuboyama 1.1 Introduction 1 1.2 Cooperative Effect of the CH/π Hydrogen Bond 7 1.3 CH/π Hydrogen Bonds in Supramolecular Chemistry 14 1.4 Crystallographic Database Analyses 25 1.5 Systematic CSD Analyses of the CH/π Hydrogen Bond 28 1.6 Summary and Outlook 31 2 New Aspects of Aromatic π. . . π and C-H . . . π Interactions in Crystal Engineering 41 Roger Bishop 2.1 Introduction 41 2.2 Three-Dimensional Aromatic Structures 44 2.3 Endo,Endo-Facial Dimers 46 2.4 Multiply Halogenated Heteroaromatic Molecules 49 2.5 Expansion of the Endo,Endo-Facial Dimer 56 2.6 (EF)6 Brick-Like Building Blocks 59 2.7 Other Novel Multiple Edge-Face Assemblies 64 2.8 Other Types of Aryl-Aryl Contacts 68 2.9 Conclusions 75 3 CH. . .π and π. . .π Interactions as Contributors to the Guest Binding in Reversible Inclusion and Encapsulation Complexes 79 Dr. Pablo Ballester and Dr. Shannon M. Biros 3.1 Introduction 79 3.2 Probing Aromatic-Aromatic (π-π) Interactions and CH-π Interactions with Solid-State Structures of Reversible Inclusion and Encapsulation Complexes 83 3.2.1 Inclusion Complexes 83 3.3 Summary and Outlook 104 4 A Rudimentary Method for Classification of π···π Packing Motifs for Aromatic Molecules 109 Leigh Loots and Leonard J. Barbour 4.1 Introduction 109 4.2 Theoretical Models 110 4.3 π···π Interactions 111 4.4 Structure Prediction and Comparisons 113 4.5 π···π Interactions in Heteroaromatic Molecules 113 4.6 π···π Interactions in Cocrystals 119 4.7 Summary 123 5 Conformational Flexibility and Selectivity in Host-Guest Systems 125 Nikoletta B. Bathori and Luigi R. Nassimbeni 5.1 Introduction 125 5.2 Selectivity 129 5.3 Concluding RemarksSummary: Intro -- The Importance of Pi-Interactions in Crystal Engineering -- Contents -- Preface -- List of Contributors -- 1 The CH/π Hydrogen Bond: Implication in Crystal Engineering -- 1.1 Introduction -- 1.1.1 Evidence and the Nature of the CH/π Hydrogen Bond -- 1.1.2 Directionality of the CH/π Hydrogen Bond -- 1.2 Cooperative Effect of the CH/π Hydrogen Bond -- 1.2.1 Cooperative Effect as Evidenced by High-Level Ab Initio MO Calculations -- 1.2.2 Cooperative Effect as Evidenced by Periodic Ab Initio MO Calculations -- 1.2.3 Cooperative Effect as Evidenced by Stabilisation of Materials in Aromatic Nanochannels -- 1.2.4 Optical Resolution -- 1.3 CH/π Hydrogen Bonds in Supramolecular Chemistry -- 1.3.1 Crystal Packing -- 1.3.2 Lattice Inclusion Type Clathrates -- 1.3.3 Cavity Inclusion Type Clathrates -- 1.4 Crystallographic Database Analyses -- 1.4.1 CH/π Hydrogen Bonds as Evidenced by CSD Analyses -- 1.4.2 Systematic CSD Analyses -- 1.5 Systematic CSD Analyses of the CH/π Hydrogen Bond -- 1.5.1 Method and General Survey of Organic Molecules -- 1.5.2 Organometallic Compounds -- 1.6 Summary and Outlook -- Acknowledgments -- References -- 2 New Aspects of Aromatic π. . . π and C-H . . . π Interactions in Crystal Engineering -- 2.1 Introduction -- 2.1.1 Planar Aromatic Molecules -- 2.1.2 Edge-Face (EF) and Offset Face-Face (OFF) Interactions -- 2.1.3 Competition between EF and OFF Interactions -- 2.1.4 Edge-Edge (EE) Interactions -- 2.2 Three-Dimensional Aromatic Structures -- 2.2.1 Aryl . . . Aryl Embrace Interactions -- 2.2.2 Design of Heteroaromatic Inclusion Hosts -- 2.3 Endo,Endo-Facial Dimers -- 2.3.1 The Basic P4AE Interaction Motif -- 2.3.2 Discrete Endo,Endo-Facial Dimers -- 2.3.3 Aggregated Endo,Endo-Facial Dimers -- 2.4 Multiply Halogenated Heteroaromatic Molecules -- 2.4.1 The π-Halogen Dimer (PHD) Interaction.PPN: PPN: 80967131XPackage identifier: Produktsigel: ZDB-26-MYL | ZDB-30-PAD | ZDB-30-PQE
The Importance of Pi-Interactions in Crystal Engineering; Contents; Preface; List of Contributors; 1 The CH/p Hydrogen Bond: Implication in Crystal Engineering; 1.1 Introduction; 1.1.1 Evidence and the Nature of the CH/p Hydrogen Bond; 1.1.2 Directionality of the CH/p Hydrogen Bond; 1.2 Cooperative Effect of the CH/p Hydrogen Bond; 1.2.1 Cooperative Effect as Evidenced by High-Level Ab Initio MO Calculations; 1.2.2 Cooperative Effect as Evidenced by Periodic Ab Initio MO Calculations; 1.2.3 Cooperative Effect as Evidenced by Stabilisation of Materials in Aromatic Nanochannels
1.2.4 Optical Resolution1.3 CH/p Hydrogen Bonds in Supramolecular Chemistry; 1.3.1 Crystal Packing; 1.3.2 Lattice Inclusion Type Clathrates; 1.3.3 Cavity Inclusion Type Clathrates; 1.4 Crystallographic Database Analyses; 1.4.1 CH/p Hydrogen Bonds as Evidenced by CSD Analyses; 1.4.2 Systematic CSD Analyses; 1.5 Systematic CSD Analyses of the CH/p Hydrogen Bond; 1.5.1 Method and General Survey of Organic Molecules; 1.5.2 Organometallic Compounds; 1.6 Summary and Outlook; Acknowledgments; References; 2 New Aspects of Aromatic p. . . p and C-H . . . p Interactions in Crystal Engineering
2.1 Introduction2.1.1 Planar Aromatic Molecules; 2.1.2 Edge-Face (EF) and Offset Face-Face (OFF) Interactions; 2.1.3 Competition between EF and OFF Interactions; 2.1.4 Edge-Edge (EE) Interactions; 2.2 Three-Dimensional Aromatic Structures; 2.2.1 Aryl . . . Aryl Embrace Interactions; 2.2.2 Design of Heteroaromatic Inclusion Hosts; 2.3 Endo,Endo-Facial Dimers; 2.3.1 The Basic P4AE Interaction Motif; 2.3.2 Discrete Endo,Endo-Facial Dimers; 2.3.3 Aggregated Endo,Endo-Facial Dimers; 2.4 Multiply Halogenated Heteroaromatic Molecules; 2.4.1 The p-Halogen Dimer (PHD) Interaction
2.4.2 The PHD Unit in Staircase Inclusion Structures2.4.3 The PHD Unit in Layer Structures; 2.4.4 Switch from Endo,Endo-Facial Dimer to PHD Unit; 2.5 Expansion of the Endo,Endo-Facial Dimer; 2.5.1 Penannular Guest Enclosure; 2.5.2 Types of Molecular Pens; 2.6 (EF)6 Brick-Like Building Blocks; 2.6.1 Phenylated Heteroaromatic Molecules; 2.6.2 Packing of the Bricks; 2.6.3 Different Inclusion Families and Their Convergence; 2.7 Other Novel Multiple Edge-Face Assemblies; 2.7.1 The (EF)2 Handclasp Interaction; 2.7.2 Formation of Hexameric Inclusion Capsules
2.7.3 Formation of Hexameric Hydrate Clusters2.8 Other Types of Aryl-Aryl Contacts; 2.8.1 Different OFF Packing Geometries; 2.8.2 Exo,Endo-Facial OFF Interactions; 2.8.3 Exo,Exo-Facial OFF Interactions; 2.8.4 Swivel Interactions; 2.9 Conclusions; Acknowledgments; References; 3 CH-p and p-p Interactions as Contributors to the Guest Binding in Reversible Inclusion and Encapsulation Complexes; 3.1 Introduction; 3.1.1 Theoretical Considerations of Aromatic-Aromatic (p-p) Interactions and CH-p Interactions
3.2 Probing Aromatic-Aromatic (p-p) Interactions and CH-p Interactions with Solid-State Structures of Reversible Inclusion and Encapsulation Complexes
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