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- Herausgeber: John Wiley & Sons
- Kategorie: Wissenschaft und neue Technologien
- Sprache: Englisch
ORGANIC NANOCHEMISTRY How-to guide for entry-level practitioners to quickly learn the cutting-edge research concepts and methodologies of modern organic nanochemistry Organic Nanochemistry describes the fundamentals of organic nanochemistry research, encompassing modern synthetic reactions, supramolecular strategies, nanostructure and property characterization techniques, and state-of-the-art data analysis and processing methods, along with synthetic chemistry as applied to organic nanomaterials and molecular devices. Accompanying each of these principles are case studies (from basic design to detailed experimental implementation) to help the reader fully comprehend the concepts and methods involved. Various theories suitable for nanoscale simulations, including quantum mechanics, semi-empirical quantum mechanics, and molecular dynamics theories, are discussed at an introductory level. Computational examples are provided, allowing interested readers to grasp essential modelling techniques for better understanding of organic nanochemistry. The content is paired with online supplementary material that includes instructional materials and guides to using common scientific software for computational modelling and simulations. Written by a highly qualified professor, Organic Nanochemistry includes discussion on: * Key concepts and theories of organic chemistry, which are essential to understand the fundamental properties of organic molecular and supramolecular systems * Useful synthetic methodologies for the synthesis and functionalization of organic nanomaterials, and the chemistry and application of exotic carbon nanomaterials * Supramolecular aspects in organic nanochemistry, especially the well-developed disciplines of host-guest chemistry and organic self-assembly chemistry * Construction and testing of molecular devices and molecular machines and state-of-the-art computational modelling methods for properties of nanoscale organic systems Guiding the reader on a journey from familiar chemical concepts and principles to cutting-edge research of nano-science and technology, Organic Nanochemistry serves as an excellent textbook learning resource for advanced and graduate students, as well as a self-study guide or how-to reference for practicing chemists.
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Veröffentlichungsjahr: 2023
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Organic Nanochemistry
From Fundamental Concepts to Experimental Practice
Yuming Zhao Department of Chemistry Memorial University St. John’s, NL, Canada
This edition first published 2024
© 2024 John Wiley & Sons, Inc.
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A catalogue record for this book is available from the Library of Congress
Hardback ISBN: 9781118870457; ePub ISBN: 9781118870693; ePDF ISBN: 9781118870501
Cover Image: Courtesy of Yuming Zhao and Parinaz Salari
Cover design by Wiley
Set in 9.5/12.5pt STIXTwoText by Integra Software Services Pvt. Ltd., Pondicherry, India
Contents
Cover
Title Page
Copyright Page
Preface
1 Fundamental Concepts
1.1 Introduction to Nanoscience and Nanotechnology
1.2 Nanochemistry in Action
1.3 Structures and Covalent Bonding of Organic Compounds
1.3.1 Localized Covalent Bonds and Lewis Structures
1.3.2 Delocalized Covalent Bonds, Conjugation, and Resonance Theory
1.3.3 Aromaticity and Hückel Molecular Orbital (HMO) Theory
1.3.4 Hyperconjugation and Orbital Interactions
1.4 Non-Covalent Interactions and Supramolecular Chemistry
1.4.1 Electrostatic Interactions Involving Ions and Dipoles
1.4.2 Hydrogen Bonding Interactions
1.4.3 Interactions Involving π-Systems
1.4.4 Induced-Dipole Forces
1.4.5 Charge-Transfer Interactions
1.4.6 Hydrophobic Effects
1.5 Solvent Effects
2 Synthetic Methodologies for Preparation of Organic Nanomaterials
2.1 Organic Synthesis for Nanotechnology
2.2 Planning the Synthesis
2.3 Useful Synthetic Methodologies for Organic Nanomaterials
2.3.1 Carbon-Carbon Bond Formation via Pd-Catalyzed Cross-Coupling Reactions
2.3.2 Carbon-Carbon Bond Formation via Other Types of Cross-Coupling Reactions
2.3.3 Carbon-Carbon Bond Formation through TM-Catalyzed Homocoupling Reactions
2.3.4 Alkene and Alkyne Metathesis Reactions
2.3.5 Click Reactions
2.3.6 Dynamic Covalent Chemistry
2.4 Methods for Surface Functionalization
3 Molecular Recognition and Supramolecular Self-Assembly
3.1 History of Molecular Recognition and Supramolecular Chemistry
3.2 Binding and Binding Constants
3.3 Cooperativity and Multivalency
3.4 Preorganization and Complementarity
3.5 Thermodynamic and Kinetic Selectivity
3.6 Common Scaffolds of Synthetic Receptors
3.6.1 Crown Ethers
3.6.2 Podands and Lariat Ethers
3.6.3 Spherands, Hemispherands, and Cryptaspherands
3.6.4 Calixarenes and Resorcinarenes
3.6.5 Cavitands and Carcerands
3.6.6 Cyclodextrins and Cucurbiturils
3.7 Templated Synthesis of Macrocycles
4 Chemistry of Carbon Nanoallotropes
4.1 Classification of Carbon Nanoallotropes
4.2 Structural Properties of C60 and C70 Fullerenes
4.3 Reactivities of C60 Fullerene
4.3.1 Nucleophilic Addition
4.3.2 Cycloaddition
4.3.3 Other Reactivities of C60 Fullerene
4.3.4 Organic Synthesis of C60 Fullerene
4.4 Chemistry of Carbon Nanotubes
4.4.1 Growth Mechanisms of Single-walled Carbon Nanotubes
4.4.2 Chirality of SWCNT
4.4.3 Non-Covalent Functionalization of SWCNTs
4.4.4 Covalent Functionalization of SWCNTs
4.5 Chemistry of Graphene, Graphene Oxide, and Reduced Graphene Oxide
4.6 Chemistry of Carbon Quantum Dots
4.7 Chemistry of Molecular Nanocarbons
4.7.1 Molecular Bowls
4.7.2 Carbon Nanorings and Carbon Nanobelts
4.7.3 Molecular Nanographenes and Nanographene Ribbons
5 Synthetic Molecular Devices and Machines
5.1 Basic Concepts of Molecular Devices and Machines
5.2 Fundamentals of Photophysical and Photochemical Principles
5.3 Photochemically Induced Olefin Cis-Trans Isomerization
5.4 Case Study I: Photo-driven Molecular Motors and Molecular Cars
5.5 Case Study II: An Electrically Driven Molecular Car
5.6 Case Study III: Chemically Driven Molecular Motors
5.7 Case Study IV: A Redox-driven Molecular Pump
6 Computational Modeling and Simulations in Organic Nanochemistry
6.1 Introduction to Computational Chemistry
6.2 Computational Methods for Modeling from Macroscopic to Nanoscale Systems
6.3 Computational Methods for Solving the Electronic Schrödinger Equation
6.3.1 Electronic Structure Calculations
6.3.2 Hartree-Fock Methods
6.3.3 Density Functional Theory Methods
6.3.4 Semi-Empirical Methods
6.3.5 Basis Sets
6.4 Applications of Electronic Structure Calculations
6.4.1 Computational and Visualization Software
6.4.2 Geometry Optimization
6.4.3 QM Simulations of Other Molecular Properties
6.5 Computational Methods Based on Empirical Force Field Models
6.5.1 Introduction to Molecular Mechanics
6.5.2 Basics of Force Fields
6.5.3 Basics of Molecular Dynamics Simulations
6.5.4 A Case Study of Ab Initio Molecular Dynamics Simulations
6.5.5 A Case Study of Tight-binding MD Simulations
6.6 Machine Learning in Nanochemistry
Index
End User License Agreement
List of Tables
CHAPTER 01
Table 1.1 Equilibrium distances (D)...
Table 1.2 Classification of molecular...
CHAPTER 03
Table 3.1 Binding constants (log K, M−1)...
CHAPTER 06
Table 6.1 Classification of various...
Table 6.2 Examples of different...
Table 6.3 Features and performances...
Table 6.4 List of commonly...
Table 6.5 Comparison of the...
Table 6.6 Summary of various...
List of Illustrations
CHAPTER 01
Figure 1.1 Illustration of various...
Figure 1.2 An IBM logo...
Figure 1.3 Lewis structures of...
Figure 1.4 Predicted geometries for...
Figure 1.5 Bond angles in...
Figure 1.6 Hybrid orbitals in...
Figure 1.7 (A) Calculation of...
Figure 1.8 Resonance schemes of...
Figure 1.9 Typical hydrocarbon rings...
Figure 1.10 Energy level diagrams...
Figure 1.11 HMO plots for...
Figure 1.12 Calculations of NICS...
Figure 1.13 Examples of cationic...
Figure 1.14 Examples of neutral...
Figure 1.15 (A) Illustrations of...
Figure 1.16 Hyperconjugation effects taking...
Figure 1.17 Examples of hyperconjugation...
Figure 1.18 A designed organic...
Figure 1.19 (A) Parameters of...
Figure 1.20 (A) Electrostatic attraction...
Figure 1.21 Examples of hydrogen...
Figure 1.22 Geometries of primary...
Figure 1.23 Examples of (A...
Figure 1.24 Hydrogen-bonded supramolecular...
Figure 1.25 Illustrations of (A...
Figure 1.26 Various π-interactions...
Figure 1.27 Schematic illustrations of...
Figure 1.28 Examples of (A...
Figure 1.29 (A) Stepwise oxidation...
Figure 1.30 Formation of alternating...
Figure 1.31 Water solvation of...
Figure 1.32 Molecular structures and...
Figure 1.33 (A) Solvolysis of...
Figure 1.34 Two CT chromophores...
Figure 1.35 (A) Molecular structure...
CHAPTER 02
Figure 2.1 An example of...
Figure 2.2 Illustrations of linear...
Figure 2.3 General reaction scheme...
Figure 2.4 Examples of named...
Figure 2.5 A generic catalytic...
Figure 2.6 The catalytic cycle...
Figure 2.7 (A) Cone and...
Figure 2.8 Synthesis of π...
Figure 2.9 Iterative divergent/convergent...
Figure 2.10 Cross-coupling of...
Figure 2.11 The general catalytic...
Figure 2.12 Selected examples of...
Figure 2.13 Selected examples of...
Figure 2.14 General types of...
Figure 2.15 Examples of TM...
Figure 2.16 Rapid synthesis of...
Figure 2.17 Glaser coupling and...
Figure 2.18 Synthesis of (A...
Figure 2.19 Cu-templated synthesis...
Figure 2.20 Examples of Pd...
Figure 2.21 Examples of Cu...
Figure 2.22 Synthesis of a...
Figure 2.23 General TM-catalyzed...
Figure 2.24 Classical olefin metathesis...
Figure 2.25 Examples of synthesis...
Figure 2.26 A general mechanism...
Figure 2.27 Two alkyne metathesis...
Figure 2.28 Synthesis of a...
Figure 2.29 General synthetic strategy...
Figure 2.30 A general scheme...
Figure 2.31 Bertrand’s...
Figure 2.32 Click functionalization of...
Figure 2.33 Click functionalization of...
Figure 2.34 (A) Click functionalization...
Figure 2.35 General reaction scheme...
Figure 2.36 Bio-orthogonal click...
Figure 2.37 Gutsche’s...
Figure 2.38 Thermodynamically controlled synthesis...
Figure 2.39 Synthesis of a...
Figure 2.40 Generation of an...
Figure 2.41 Formation of SAMs...
Figure 2.42 Top: immobilization of...
Figure 2.43 (A) Structure and...
Figure 2.44 (A) Formation of...
Figure 2.45 Mechanism for electrografting...
Figure 2.46 Covalent functionalization of...
Figure 2.47 Functionalization of a...
CHAPTER 03
Figure 3.1 (A) Rigid lock...
Figure 3.2 Formation of 1...
Figure 3.3 Schematic illustration of...
Figure 3.4 Theoretically simulated binding...
Figure 3.5 Illustration of an...
Figure 3.6 UV-Vis absorption...
Figure 3.7 Schematic illustration of...
Figure 3.8 (A) Complexation of...
Figure 3.9 Schematic illustration of...
Figure 3.10 (A) The binding...
Figure 3.11 Equilibrium between Ni...
Figure 3.12 Exchange reaction of...
Figure 3.13 Comparison of the...
Figure 3.14 Multistep binding of...
Figure 3.15 Equilibria for the...
Figure 3.17 Complexation of (A...
Figure 3.16 Cu(II) complexes...
Figure 3.18 Molecular structures of...
Figure 3.19 Cram’s...
Figure 3.20 Molecular structures of...
Figure 3.21 Comparison of the...
Figure 3.22 Triply hydrogen-bonded...
Figure 3.23 An enantiomerically pure...
Figure 3.24 Thermodynamically controlled transesterification...
Figure 3.25 Gibbs energy profiles...
Figure 3.26 Structures of common...
Figure 3.27 Preparation of a...
Figure 3.28 Variants of crown...
Figure 3.29 Topology and classification...
Figure 3.30 Examples of podand...
Figure 3.40 Comparison of the...
Figure 3.31 Comparison of the...
Figure 3.32 Dibenzyl-substituted BiBLE...
Figure 3.33 Examples of spherands...
Figure 3.34 Structures of a...
Figure 3.35 Calix[n]arenes...
Figure 3.36 Different conformations of...
Figure 3.37 Formation of calix...
Figure 3.38 Molecular structure of...
Figure 3.39 Generation of a...
Figure 3.41 Illustration of the...
Figure 3.42 Photochemical reversible transformations...
Figure 3.43 Construction of a...
Figure 3.44 Molecular structures and...
Figure 3.45 Structural parameters for...
Figure 3.46 Synthesis of an...
Figure 3.47 Synthesis and structural...
Figure 3.48 Supramolecular Velcro for...
Figure 3.49 Construction of a...
Figure 3.50 An SN2 reaction...
Figure 3.51 Schematic illustrations of...
Figure 3.52 Exemplar template synthesis...
Figure 3.53 A sulfate anion...
Figure 3.54 A giant molecular...
CHAPTER 04
Figure 4.1 Molecular models of...
Figure 4.2 Drawings of (A...
Figure 4.4 (A) Molecular structure...
Figure 4.5 Molecular structure of...
Figure 4.6 General mechanism for...
Figure 4.7 Nucleophilic addition reactions...
Figure 4.8 Mechanism for the...
Figure 4.9 (A) General scheme...
Figure 4.10 (A) Examples of...
Figure 4.11 Stereoselective synthesis of...
Figure 4.12 (A) Synthesis of...
Figure 4.13 Exemplar [2+2...
Figure 4.14 The Prato reaction...
Figure 4.15 Examples of Diels...
Figure 4.16 Various reactivities of...
Figure 4.17 Synthesis of an...
Figure 4.18 Synthesis of corannulene...
Figure 4.19 The first rational...
Figure 4.20 Multistep synthesis of...
Figure 4.21 Scheme of the...
Figure 4.22 Schematic illustration of...
Figure 4.23 Schematic illustration of...
Figure 4.24 Photographic image of...
Figure 4.25 Model of a...
Figure 4.26 Selected examples of...
Figure 4.27 AFM (top left...
Figure 4.28 (A) Redox-controlled...
Figure 4.29 Immobilization of proteins...
Figure 4.3 (A) Structure of...
Figure 4.30 Oxidation and reductive...
Figure 4.31 Covalent functionalization of...
Figure 4.32 (A) Diazonium reagents...
Figure 4.33 Various synthetic routes...
Figure 4.34 Functionalization of graphene...
Figure 4.35 Non-covalent functionalization...
Figure 4.36 Proposed chemical structure...
Figure 4.37 Chemical structures and...
Figure 4.38 Siegel’s...
Figure 4.39 The first synthesis...
Figure 4.40 Structure and strain...
Figure 4.41 (A) The synthetic...
Figure 4.42 (A) Selective synthesis...
Figure 4.43 Synthesis of structurally...
Figure 4.44 Representative structures of...
Figure 4.45 Synthesis of cyclo...
Figure 4.46 Structures of various...
Figure 4.47 The first synthesis...
Figure 4.48 Examples of the...
Figure 4.49 Two plausible mechanistic...
Figure 4.50 Synthesis of a...
Figure 4.51 Synthesis of GNRs...
Figure 4.52 Synthetic methods recently...
CHAPTER 05
Figure 5.1 Schematic illustration of...
Figure 5.2 A Jabł...
Figure 5.3 Schematic illustration of...
Figure 5.4 Schematic drawing of...
Figure 5.5 Absorption spectra of...
Figure 5.6 Synthesis of the...
Figure 5.7 Photochemical and thermal...
Figure 5.8 Comparison of the...
Figure 5.9 UV-Vis absorption...
Figure 5.10 Thermal isomerization processes...
Figure 5.11 Schematic illustration of...
Figure 5.12 Construction of a...
Figure 5.13 (A) Molecular structure...
Figure 5.14 (A) Structure of...
Figure 5.15 (A) Schematic illustration...
Figure 5.16 A chemically driven...
Figure 5.17 Schematic illustration of...
Figure 5.18 Detailed chemical transformations...
Figure 5.19 (A) Molecular structure...
Figure 5.20 Synthesis of DB...
Figure 5.21 Schematic illustration of...
CHAPTER 06
Figure 6.1 Two empirical models...
Figure 6.2 Simulation theories suited...
Figure 6.3 A 3D potential...
Figure 6.4 A metaphorical Jacob...
Figure 6.5 General workflow for...
Figure 6.6 Cartesian coordinates of...
Figure 6.7 Illustration of energy...
Figure 6.8 Screenshot of building...
Figure 6.9 An ORCA input...
Figure 6.10 Two resonance structures...
Figure 6.11 Addition reaction of...
Figure 6.12 Two proposed transition...
Figure 6.13 Relaxed PES scan...
Figure 6.14 Part of the...
Figure 6.15 Relaxed PES scan...
Figure 6.16 An exemplar ORCA...
Figure 6.17 Part of the...
Figure 6.18 An ORCA input...
Figure 6.19 Screenshot of the...
Figure 6.20 Part of the...
Figure 6.21 Pictorial illustration of...
Figure 6.22 A general flow...
Figure 6.23 An example of...
Figure 6.24 (A) Plots of...
Figure 6.25 Two input files...
Figure 6.26 Snapshots of a...
Figure 6.27 Schematic illustration of...
Guide
Cover
Title Page
Copyright Page
Table of Contents
Preface
Begin Reading
Index
End User License Agreement
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Preface
About ten years ago, I was asked by Mr. Jonathan T. Rose, senior editor of Wiley, to suggest some new topics for organic chemistry-related textbooks. A title of Organic Nanochemistry immediately came into my mind as I have been greatly appealed to and actively engaged in research of nanoscale organic materials throughout my entire academic career as an organic chemist. At Memorial University, I have been working as a faculty member in the Department of Chemistry since 2004, teaching various organic chemistry courses ranging from introductory organic chemistry, advanced organic synthesis, organic spectroscopy to physical organic chemistry, and supramolecular organic chemistry. My research and teaching experience motivated me to write a textbook to expound the intricate and fascinating aspects of nanotechnology in modern organic chemistry.
It took me a rather long period of time to think and decide on the structure and contents of such a textbook. “Nano” has been a buzzword popularly known in nearly all scientific and engineering disciplines nowadays. Within this framework, organic nanochemistry represents only a small portion where organic chemistry intersects with modern nanotechnology. Nonetheless, the breadth and complexity of organic nanochemistry are still substantial, owing to the rapid development and great achievements in relevant fields over the past few decades. To date, many new frontiers at the interface of organic chemistry and nanotechnology have been unveiled. They hold immense potential for future scientific discovery and technological innovations. With these said, it is impossible for a single textbook to cover all the exciting developments in modern organic nanochemistry. The choice of topics to write about under the title of Organic Nanochemistry is mainly based on my own perspectives, interests, and experiences.
I intend to have this textbook attract the readership primarily from senior undergraduate students and graduate students who study and carry out research in chemical and materials sciences. To many of them, the amazing world of organic nanochemistry has not yet been clearly demonstrated from other chemistry courses. This textbook will provide them with fundamentally important concepts, theories, and methodologies for organic nanochemistry as well as the captivating applications of organic nanochemistry in modern technology and daily life. I also expect this textbook to be a useful reference source for researchers and professionals who seek to expand their knowledge and grasp the potential of organic nanochemistry.
There are totally six chapters in this textbook. The first chapter focuses on key concepts and theories of organic chemistry, which are essential to understand the fundamental properties of organic molecular and supramolecular systems. In Chapter 2, a wide range of useful synthetic methodologies for the synthesis and functionalization of organic nanomaterials are described and illustrated with examples and mechanisms. Chapter 3 is focused on the supramolecular aspects in organic nanochemistry, especially the well-developed disciplines of host–guest chemistry and organic self-assembly chemistry. Chapter 4 deals with a unique class of carbon-based nanomaterials, namely carbon nanoallotropes. Herein, the chemistry and application of exotic carbon nanomaterials emerged in recent decades, including fullerenes, carbon nanotubes, graphenes, and molecular nanocarbons, are systematically discussed. Chapter 5 provides the fundamental theories and case studies for the construction and testing of molecular devices and molecular machines. The examples discussed in this chapter showcase the power of organic chemistry in tuning and engineering of ultraminiaturized devices and machinery at the molecular level. Finally, state-of-the-art computational modeling methods for understanding and prediction of the properties of nanoscale organic systems, ranging from small molecules to large supramolecular materials, are introduced in Chapter 6. Various theories suitable for nanoscale simulations, including quantum mechanics, semiempirical quantum mechanics, and molecular dynamics theories, are discussed at an introductory level. Computational examples are provided, allowing interested readers to grasp essential modeling techniques for organic nanochemistry.
Overall, I anticipate this book will take the reader on a journey from familiar chemical concepts and principles to cutting-edge research of nanoscience and technology. The scope of topics and examples included in this book are only “the tip of the iceberg” that highlights the phenomenal achievements in organic nanochemistry over the past few decades. It is my sincere hope that this book will inspire and encourage readers, especially young students and researchers, to delve into the fascinating world of organic nanochemistry. As we unlock the secrets at the bottom of this world, we uncover the remarkable properties and possibilities that will arise in the future. I therefore invite you to embark on this captivating voyage and discover the transformative power of organic nanochemistry.
I would like to say that writing a book like this is an exercise in solidary endurance, which requires long periods of time alone to research, think, and put thoughts into words. The job was particularly daunting and arduous at the beginning stage. I am extremely grateful to my colleague and dear friend, Prof. Christopher Flinn, who spent his valuable time in reading through the manuscript and discussing with me frequently. Talking with Chris was always helpful, encouraging, and delightful. I am also very grateful to all the graduate and undergraduate students I have taught and supervised at Memorial University. Their curiosity and questions about chemistry and nanoscience greatly helped me formulate the ideas of many topics and case studies in this book. Among them, I am particularly thankful to a very talented graduate student, Ms. Parinaz Salari, who lent her creative skills to design and illustrate the cover image of this book. I want to express my deep appreciation to the support by the Wiley publishing team during the writing of this book. Last but not the least, I sincerely thank my wife, Lidan Tao. Words cannot fully capture the depth of my gratitude for the love, care, and unwavering support that Lidan brings into my life.
Yuming Zhao
St. John’s, Newfoundland
June 2023
