
Molecular Structure by Diffraction Methods
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Content
- Molecular Structure By Diffraction Methods
- Contents
- Part I Electron Diffraction
- Introduction to Part I
- Chapter 1 Theory and Accuracy
- 1 Theory
- Introduction
- Basic Theory
- Scattering by a Spherically Symmetrical Force Field
- Scattering by Molecules
- Independent Atom Approximation
- Structure Analysis
- Theoretical Expressions
- Modified Molecular Intensity Functions and Radial Distribution Functions
- Definitions of Structural Parameters
- Structure Analysis
- Practical Procedure
- Introduction
- Calculation of Experimental Molecular Intensity Functions
- Structure Determination and Refinement
- Discussions of some Approximations in the SimpleTheory
- Application to Molecules with Heavy Atoms
- Introduction
- Multiple Scattering
- Other Effects
- Inelastic Scattering, Charge Density Measurements, and Binding Effects
- Conformational Equilibria and Related Topics
- Conformational Equilibria and Thermodynamic Functions
- Potential Curves and Large Amplitude Motions
- 2 Accuracy
- Introduction
- Systematic Errors
- Scale Errors
- Intensity Errors
- Sample Impurities
- Errors in Scattering Amplitudes and Errors caused by Approximation in the Applied Theory
- Errors in the Experimental Background
- Random Errors
- Least-squares Refinements and Error Estimates
- Theory for the Least-squares Method applied to Correlated Data
- Standard Deviations from Least-squares Refinements
- Standard Deviations Obtained from Several Independent Determinations3
- Effect of Systematic Errors on the Calculated Error Estimate
- Corrections to the Error Estimates because of Systematic Errors
- Significance Tests based on the R Values
- Comparison of some Investigations
- Concluding Remarks
- Chapter 2 Structure Determinations: Organic Compounds
- 1 Acyclic Hydrocarbons
- 2 Cyclic Hydrocarbons
- Saturated Rings and Ring Assemblies
- Unsaturated Rings
- Unsaturated Rings Assemblies
- Bridged and Fused Rings
- 3 Carbon-Nitrogen Compounds
- 4 Carbon-Oxygen Compounds
- 5 Carbon-Fluorine Compounds
- 6 Carbon-Chlorine Compounds
- 7 Bromine and Iodine Compounds
- Chapter 3 Structure Determinations: Organometallic and Inorganic Compounds
- 1 Groups I-III
- Boron
- The Metals
- 2 Silicon
- 3 Germanium, Tin, and Lead
- 4 Phosphorus
- 5 Sulphur
- 6 Lower Elements of Groups V and VI
- 7 First Transition Series
- 8 Lower Transition Elements
- 9 Noble-gas Compounds
- 10 Inorganic H, N, O, Halogen, Compounds
- Chapter 4 The Interplay between Spectroscopy and Electron Diffraction
- 1 Introduction
- Definitions of Interatomic Distance Parameters
- 2 Concept of the Equilibrium Structure
- 3 Operational Definitions of Bond Length: Electron diffraction
- Summary
- Anharmonicity in Polyatomic Molecules
- 4 Operational Definitions of Bond Length: Spectroscopy
- Notation
- Spectroscopic Approach to re
- The ro Structure
- The rs Structure
- Summary
- 5 Inter-relation of Structural Parameters from Spectroscopy and Electron Diffraction
- Mean Positions of the Atoms
- Relation of Mean Nuclear Positions to rg
- 6 Precise Comparison of Spectroscopic and Electron Diffraction Results
- Applications
- Diatomic Molecules
- Triatomic Molecules
- Some other Small Polyatomic Molecules
- Combination of Rotational Constants with Electron
- Diffraction Data
- Cyanogen
- Acrolein, Butadiene, and Glyoxal
- t-Butyl Chloride
- 7 Conclusions
- Introduction to Parts II and III
- Part II Neutron Diffraction
- 1 Introduction
- 2 Conformation and Other Stereochemical Problems
- 3 Hydrogen-bonded Systems
- The Nakamoto-Margoshes-Rundle Curve
- The Ice Polymorphs
- Sodium Thiosulphate
- Phosphates and Arsenates
- Selenites
- Silicates
- Ammonium and Phosphonium Halides
- Some Organic Compounds
- 4 Oxides and Other Inorganic Compounds
- 5 Amino-acids, Peptides, and Other Natural Products
- 6 Neutron Diffraction in the Study of Molecular Electrondensity Distributions
- 7 The Phase Problem in Neutron Crystallography
- Part III X-Ray Diffraction
- Chapter 1 Aromatic and Unsaturated Compounds
- 1 Benzene Derivatives
- 2 Biphenyl, Bibenzyl, and Cyclophane Derivatives
- 3 Pyridine and Phosphorin Derivatives
- 4 Naphthalene and Related Heterocyclic Derivatives
- 5 Anthracene and Related Heterocyclic Derivatives
- 6 Phenanthrenes, Other Polyaromatic Compounds, and Related Heterocyclic Derivatives
- 7 Quinones
- 8 Annulenes and Azulenes
- 9 Five-membered Heterocyclic Unsaturated Compounds
- Chapter 2 Charge-transfer Complexes and Other Intramolecular Associations
- Chapter 3 Saturated Hydrocarbons, Heterocyclic Analogues and Derivatives
- 1 Methane, Ethylene, and Extended Hydrocarbon Derivatives
- 2 Small-ring Compounds
- 3 Five- and Six-membered-ring Compounds
- 4 Medium- and Large-ring Compounds
- 5 Bridged and Cage Molecules
- 6 Mides, Azo- and Hydroximate Derivatives, and Related Compounds
- Chapter 4 Natural Products and Small Biological Molecules
- 1 Amino-acids and Related Compounds
- 2 Peptides
- 3 Heterocyclic Bases
- 4 Nucleosides and Nucleotides
- 5 Sugars and Related Compounds
- 6 Lactones
- 7 Terpenoids and Terpenoid Lactones
- Sesquiterpenes
- Diterpenes
- Triterpenes
- 8 Steroids
- 9 Alkaloids
- 10 Antibiotics and Miscellaneous Natural Products
- Chapter 5 Globular Proteins
- 1 Introduction
- 2 Methods of Protein Structure Analysis
- Crystal Mounting
- X-Ray Sources
- Heavy-atom Derivatives
- Method of Isomorphous Replacement and Use of Anomalous Scattering
- Interpretation of Electron-density Maps and Refinement of Protein Structures
- Neutron Diffraction Studies
- 3 Globular Protein Structure
- General Principles of Structure
- Proteases and their Inhibitors
- Nucleases
- Glycoside Hydrolases
- Carbonic Anhydrase
- Enzymes of the Glycolytic Pathway
- Dehydrogenases
- Regulatory Enzymes
- Redox Proteins
- Haemoglobins
- Concanavalin A
- Toxins
- Hormones
- Plasma Proteins
- Immunoglobulins
- Muscle Proteins
- Viruses
- Chapter 6 Antibiotic Ligands and Model Compounds
- 1 Introduction
- 2 Neutral Macrocyclic Molecules
- 3 Monobasic Acids
- 4 Model Compounds
- Chapter 7 Titanium, Zirconium, and Hafnium
- 1 Titanium
- 2 Zirconium and Hafnium
- Chapter 8 Vanadium, Niobium, and Tantalum
- 1 Vanadium
- 2 Niobium and Tantalum
- Chapter 9 Chromium, Molybdenum, and Tungsten
- 1 Chromium
- Inorganic Molecules
- Organometallic Molecules
- Carbonyl Complexes
- Complexes with other One-carbon-donor Ligands
- p-Complexes of Carbocyclic and Heterocyclic Ligands
- Other Complexes
- 2 Molybdenum and Tungsten
- Inorganic Molecules
- Oxo-complexes
- Organometallic Molecules
- Carbonyl Complexes
- Octahedral Complexes
- Seven-co-ordinate Complexes
- Complexes with other One-carbon-donor Ligands
- Complexes with p-Acetylene and p-Allyl Ligands
- Complexes with p-Arene Ligands
- Chapter 10 Manganese, Rhenium, and Technetium
- 1 Manganese
- Inorganic Molecules
- Organometallic Molecules
- 2 Technetium and Rhenium
- Inorganic Molecules
- Organometallic Molecules
- Chapter 11 Iron, Ruthenium, and Osmium
- 1 Iron
- Inorganic Molecules
- Organometallic Molecules
- Carbonyl Compounds
- Complexes with other One-carbon-donor Ligands, and also with Two- and Three-carbon-donor Ligands
- Complexes with Four-carbon-donor Ligands
- Complexes with Five-carbon-donor Ligands
- Cluster Complexes
- 2 Ruthenium and Osmium
- Inorganic Molecules
- Organometallic Molecules
- Carbonyl Complexes
- Complexes with other Carbon-donor Ligands
- Chapter 12 Cobalt, Rhodium, and Iridium
- 1 Inorganic Complexes of Cobalt (II)
- Tetrahedral Complexes
- Five-co-ordinate Complexes
- Octahedral Complexes
- 2 Inorganic Complexes of Cobalt (III)
- Non-chelate Octahedral Complexes
- Octahedral Chelate Complexes
- Polynuclear Complexes containing Octahedral Cobalt (III)
- 3 Organometallic and Nitrosyl Complexes of Cobalt
- Carbonyl Complexes
- Organocobalt p-Complexes
- Nitrosyl Complexes
- 4 Miscellaneous Complexes of Cobalt
- 5 Inorganic Complexes of Rhodium and Iridium
- Square-planar Complexes
- Five-co-ordinate Complexes
- Octahedral Complexes
- Nitrosyl Complexes
- 6 Organometallic Complexes of Rhodium and Iridium
- Carbonyl Complexes
- Complexes containing Metal-Carbon s-Bonds
- Complexes with p-Bonded Ligands
- Chapter 13 Nickel, Palladium, and Platinum
- 1 Nickel
- Complexes of Nickel(II)
- Square-planar Complexes
- Tetrahedral Complexes
- Five-co-ordinate Complexes
- Non-chelate Octahedral Complexes
- Octahedral Chelate Complexes
- Miscellaneous Complexes of Nickel(II) and Nickel(IV)
- Organometallic and Related Compounds of Nickel
- Ligands with one Donor-carbon Atom
- Complexes of Olefins, Acetylenes, and Related Molecules
- Ligands with Three Donor-carbon Atoms
- Nitrosvl and Dinitrogen Complexes
- 2 Palladium and Platinum
- Complexes of Palladium(II) and Platinum(II)
- Non-chelate Complexes
- Chelate Complexes
- Organometallic Compounds of Palladium and Platinum
- Carbonyls
- Ligands with One Donor-carbon Atom
- Complexes of Platinum(O) with Olefins and Related Molecules
- Olefin Complexes of Platinum(II)
- Allyl Complexes of Palladium and Platinum
- Cyclopentadienyl Complexes of Platinum
- Chapter 14 Copper, Silver, and Gold
- 1 Copper
- Complexes of Copper(I)
- Mononuclear and Dinuclear Complexes
- Polymeric Compounds
- Copper(I) Cluster Compounds
- Complexes of Copper(II)
- Non-chelate Complexes
- Thiocyanate Complexes containing Chelating N-Donor Ligands
- Copper Carboxylate Complexes
- Miscellaneous Chelate Complexes
- Dinuclear Complexes containing CuO2Cu Bridges
- Polynuclear Complexes
- Mixed-valence Compounds of Copper(I) and Copper(II)
- 2 Silver and Gold
- Complexes of Silver(I) and Gold(II)
- Linear Complexes
- p-Complexes of Silver(I)
- Polymeric and Cluster Compounds
- Complexes of Silver(II)
- Gold(III) Complexes
- Mixed Silver(I)-Gold(III) Complexes
- Chapter 15 Mixed Cluster Complexes
- 1 Complexes containing Atoms of Two Different Transition Metals
- 2 Organometallic Chalcogen Complexes
- Complexes containing Bonds between Main-group and Transition Metals
- Chapter 16 Lanthanides and Actinides
- 1 Lanthanides
- Inorganic Compounds
- Organometallic Compounds
- 2 Actinides
- Thorium
- Uranium
- Chapter 17 Zinc, Cadmium, and Mercury
- 1 Zinc and Cadmium
- 2 Mercury
- Chapter 18 Boron, Aluminium, Gallium, Indium, and Thallium
- 1 Boron
- 2 Aluminium
- 3 Gallium, Indium, and Thallium
- Chapter 19 Carbon, Silicon, Germanium, Tin, and Lead
- 1 Carbon
- 2 Silicon
- 3 Germanium
- 4 Tin
- 5 Lead
- Chapter 20 Nitrogen, Phosphorus, Arsenic, Antimony, and Bismuth
- 1 Nitrogen
- 2 Phosphorus
- 3 Arsenic
- 4 Antimony
- 5 Bismuth
- Chapter 21 Oxygen, Sulphur, Selenium, and Tellurium
- 1 Oxygen
- 2 Sulphur
- 3 Selenium and Tellurium
- Chapter 22 Fluorine, Chlorine, Bromine, and Iodine
- Chapter 23 Lithium, Sodium, Potassium, Rubidium, and Caesium
- 1 Lithium
- 2 Sodium, Potassium, Rubidium, and Caesium
- Chapter 24 Beryllium, Magnesium, Calcium, Strontium, and Barium
- 1 Beryllium
- 2 Magnesium
- 3 Calcium, Strontium, and Barium
- Author Index
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