Molecular crystals and Molecules - 1st Edition - ISBN: 9780124105508, 9780323145657

Molecular crystals and Molecules

1st Edition

Authors: A Kitaigorodsky
eBook ISBN: 9780323145657
Imprint: Academic Press
Published Date: 28th October 1973
Page Count: 570
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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.

Table of Contents


Chapter 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


Chapter 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


Chapter 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


Chapter 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


Chapter 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


Chapter 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


Chapter 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


Chapter 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


Author Index

Subject Index


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Academic Press
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A Kitaigorodsky

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