
Molecular Structure by Diffraction Methods
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Content
- Molecular Structure By Diffraction Methods
- Contents
- Chapter 1 Electron Diffraction Determinations of Gas-phase Molecular Structures
- 1 Some Current Trends in Gas-phase Electron Diffraction Procedures
- 2 Structured Results from GED Studies of Individual Molecules
- Tabulated Results
- (a) Inorganic Molecules
- (b) Organic and Organometallic Molecules
- 3 GED Papers of a General Nature without a Specific Molecule
- 4 Some Selected Topics from the Structural Results
- 5 A Comparison of Two Independent Studies of (CH3)3N-BF3
- Chapter 2 Molecular Mechanics Calculations
- 1 Introduction
- 2 Generation of Trial Cartesian Co-ordinates
- 3 Force Fields
- Bond Stretching
- Angle Bending
- Bond Torsion
- Non-bonded Interactions
- Cross Terms
- Derivatives of Force Field
- 4 Local Minimization
- 5 Global Minimization
- 6 Minimization in Reduced Parameter Spaces
- 7 Derivation of Molecular Parameters other than Geometry
- Heats of formation
- Vibrational Frequencies
- Steric Accessibility of Reaction Centres
- Reaction Rates
- Reaction Mechanisms
- 8 Computer Programs
- Chapter 3 Structures Calculated by the Molecular Mechanics Method
- 1 Introduction
- Glossary of Abbreviations
- 2 Alkanes
- 3 Non-conjugated Alkenes and Alkynes
- 4 Conjugated Hydrocarbons
- 5 Other Molecules
- 6 Molecules in Crystals
- Chapter 4 Chemists' Guide to Discovering Information about Molecular Structures in Crystalline Solids
- 1 Introduction
- 2 Annual Compilation of Crystal Structures Determined
- Molecular Structures and Dimensions (MSD)
- Bond Index to the Determination of Inorganic Crystal Structures (BIDICS)
- Structure Reports
- 3 Current Awareness
- 4 Retrospective Searching by Computer
- Examples of Searches on BIB File, Bibliographic
- Examples of Searches on the CONN File
- 5 Summary
- Chapter 5 Neutron Diffraction
- 1 Introduction
- 2 Hydrogen Bonding
- 3 Inorganic Compounds
- 4 Organic Compounds
- 5 Miscellaneous Topics
- Chapter 6 Silicates and Related Compounds
- 1 Introduction
- 2 Keys to the Literature
- 3 General Principles
- 4 Details of Anion Types
- Early Work
- Metasilicates of Large and Small Cations
- Double Chains and Rings
- Multiple Chains
- Sheets
- Frameworks
- Small Finite Anions
- Other Arrangements
- 5 Hydrates
- The Role of Water
- 6 Organic Silicates
- Condensed Silicates with Organic Inclusions
- Finite Silicate Groups with Organic Cations
- 7 Silicates Containing Octahedrally Co-ordinated Si
- 8 High Temperature Studies
- 9 Theories of Bonding in Silicates
- Chapter 7 Molecular Interactions
- 1 Introduction
- 2 The Bond-Valence Approach
- 3 Donor-Acceptor (Charge-transfer) Complexes
- 4 Secondary Bonding
- 5 Structural Correlation (Reaction Pathways)
- 6 Interatomic Distances and the CCDC File
- 7 Descriptions of Bonding
- Chapter 8 Mono-, Oligo-, and Poly-saccharide Crystal Structures
- 1 Introduction
- 2 Monosaccharides
- Pyranoses and Methyl Pyranosides
- Acetylated Sugars
- Pyranosyl Halides
- Cyclic Acetals and Related Compounds
- Calcium Halide Complexes and Salts
- Ascorbic Acid, Derivatives, and Isomers
- 3 Oligosaccharides
- 1,4-Linked a-D-glucose Oligosaccharides
- 1,6-a-Linked Pyranose Residues and 1,6-a-Linked Pyranosyl Furanose Residues
- 4 Polysaccharides
- Amylose
- Amylose Derivatives
- Cellulose
- Alkali Cellulose
- Cellulose Derivatives
- Chitin
- ß-1,3-Glucan
- ß-1,3-Glucan Triacetate
- Heteropolysaccharides
- Chapter 9 Nucleic Acids and Their Constituents
- 1 Introduction
- 2 Bases
- Purines
- Pyrimidines
- 3 Nucleosides
- Purine Nucleosides
- Pyrimidine Nucleosides
- 4 Mononucleotides
- 5 Oligonucleotides
- 6 Drug-Oligonucleotide Complexes
- 7 Transfer RNA
- 8 Polynucleotides
- 9 Metal Complexes of Nucleic Acid Fragments
- Base Complexes
- Nucleoside and Nucleotide Complexes
- Chapter 10 The Structure of Globular Proteins
- 1 Introduction
- 2 Principles of Protein Structure
- 3 Oxidoreductases
- 4 Hydrolases
- 5 Transferases
- 6 Lyases
- 7 Isomerases
- 8 Redox Proteins
- 9 Transport and Storage Proteins
- 10 Protein Hormones, Toxins, and Lectins
- 11 Proteins of Immune Response: Antibodies and Homologous Proteins
- 12 Structural and Other Proteins
- 13 Proteins that Bind Nucleic Acids
- Chapter 11 Pharmaceutically Active Small Molecules
- 1 Introduction
- 2 Neurotransmitters
- Adrenergic and Dopaminergic
- Opiates
- Histaminic
- Cholinergic
- 3 Steroids
- 1,3,5(10)-Triene Composition
- 5(10)-Ene Composition
- 4-Ene and 4-En-3-one Composition
- 2-Ene Composition
- 5-Ene Composition
- Miscellaneous Unsaturated Steroids
- Saturated Steroids
- Vitamin D and Related Structures
- Miscellaneous
- The Cholesterol Side Chain
- 4 Tetracycline Antibiotics
- 5 Thyroid Hormones
- Author Index
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