Molecular Crystals and Molecules deals with some of the problems of molecular crystallography and certain aspects of molecular structure. This book is composed of eight chapters that specifically cover the significant progress of conformational research. The opening chapter describes the structure of crystals considering the close-packing principle, disorder elements, and binary systems. The next two chapters examine the calculation of crystal lattice energy and dynamics. These topics are followed by discussions on the molecular movement, structural, and thermodynamic aspects of crystals. The final chapters look into the parameters for conformational calculations of molecules, macromolecules, and biopolymers. This book will be of great value to physical chemists and researchers who are interested in crystal and molecular structure.
PrefaceChapter I Structure of Crystals A. Close-Packing Principle
1. Geometrical Model of a Molecular Crystal
2. Determination
of Intermodular Radii
3. Packing Coefficient
4. Close
Packing and Crystal Symmetry
5. Closest-Packed Plane Groups of
Symmetry
6. Space Groups Suitable for Close Packing of Molecules
B. Typical Structures
7. Linear Aromatic Systems
8.
Nonlinear Condensed Aromatic Molecules of Symmetry mm and mmm
9.
Structure of Normal Paraffins
10. Organo-Iron Compounds
11.
Tetraaryl Compounds
12. Polymorphic Modifications
13.
Hydrogen Bonds in Crystals C. Crystals with Elements of Disorder
14. Rigid Disorder
15. Rotational Crystalline State D. Binary
Systems
16. Conditions for Formation of Solid Solutions
17.
Determination of Phase Diagrams
18. X-Ray Diffraction of Solid
Solution Crystals
19. Geometrical Analysis and Energy Calculations
20. Molecular Compounds ReferencesChapter II Lattice Energy A.
Interactions of Molecules
1. van der Waals Forces
2.
Calculation of the Lattice Energy of Molecular Crystals B. Electrostatic
Energy
3. The Dipole-Dipole Interaction in a Molecular Crystal
4. The Quadrupole Energy
5. Concluding Remarks C. The Device
of Atom-Atom Potentials
6. The van der Waals Interactions in a
Molecular Crystal
7. Potential Curves
8. Energy as a
Function of Lattice Parameters
9. Calculation of the Structure and
of the Energy Surfaces for Benzene, Naphthalene, and Anthracene Crystals
10. The Condition for the Structural Stability of an Organic Crystal and
the Principle of Close Packing
11. The Effect of the Crystalline
Field on the Shape of a Molecule ReferencesChapter III Lattice Dynamics
1. The Equations of Motion
2. Selection of the Coordinate System
3.
The Coupling Coefficients
4. The Limiting Frequencies and Their
Eigenvectors
5. The Dynamic Problem for a Naphthalene Crystal
6.
Calculation of Crystal Dynamics by the Method of Atom-Atom Potentials
7.
The Mean Vibration Amplitude
8. Reorientation of Molecules
ReferencesChapter IV Methods of Investigating Structure and Molecular
Movement A. Diffraction Methods
1. Methods of Structure
Determination, Their Accuracy and Objectivity
2. Principles of the
Diffraction Method of Studying Crystal Structure
3. Sphericity of
Atoms
4. Accuracy of Structural Determinations
5.
Comparison of X-Ray, Electron, and Neutron Diffraction Analyses
6.
Finding and Elucidating the Structures of Molecular Crystals
7. Heat
Wave Scattering B. Nuclear Magnetic Resonance
1. Theoretical
Fundamentals of Nuclear Magnetic Resonance in a Solid
2.
Investigation of Molecular Movement in a Crystal by the NMR Method
3. Determining Proton Coordinates in Organic Crystals
4. Theory of
Nuclear Quadrupole Resonance
5. Use of NQR in Studying the Structure
of Molecular Crystals ReferencesChapter V Thermodynamic Experiments
1. Measuring Thermal Expansion
2. Measuring the Elasticity Tensor of a
Single Crystal
3. Calculating Elastic Constants of Single Crystals from
Experimentally Measured Elastic Wave Velocities
4. Elasticity Tensors of
Naphthalene, Stilbene, Tolan, and Dibenzyl Single Crystals at Room
Temperature and Normal Pressure
5. Investigation of the Elastic
Properties of Polycrystalline Samples
6. Measuring and Calculating
Elastic Properties of Polycrystals
7. Calorimetry
8. Isothermal
Compressibility
9. Measuring the Heat of Sublimation
ReferencesChapter VI The Theory of Thermodynamics
1. General
Relationships
2. Specific Features of the Thermodynamics of Molecular
Crystals. Introduction of the Characteristic Temperature
3. Experimental
Characteristic Temperature
4. Thermodynamic Functions of a Naphthalene
Crystal
5. Choice of an Optimal Quasi-Harmonic Model
6. Calculation
of the Quasi-Harmonic Model by the Atom-Atom Potential Method
ReferencesChapter VII Conformations of Organic Molecules
1. The
Mechanical Model of a Molecule
2. Parameters for Conformational
Calculations
3. Internal Rotation in Molecules
4. Conformations of
Aliphatic Molecules
5. Ethylenic, Conjugated, and Aromatic Systems
6.
Geometry of Molecules and Thermochemical Properties of Substances
7.
Consistent Force Field ReferencesChapter VIII Conformations of
Macromolecules and Biopolymers
1. The Structure of Stereoregular
Macromolecules in Crystals
2. Conformations of Peptides and Proteins
3. Conformations of Polynucleotides and Nucleic Acids ReferencesAuthor
IndexSubject Index