This book is divided in two parts. Part I provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum chemistry, the intermolecular potential, force field and molecular dynamics methods, structural correlation, and thermodynamics. This Part is written in simple and intuitive form, so that the reader may easily find there the essential background for the discussions in the second part. Part II exposes the present status of studies in the analysis, categorization, prediction and control, at a molecular level, of intermolecular interactions in liquids, solutions, mesophases, and crystals. The main focus is here on the links between energies, structures, and chemical or physical properties.

This book gives a thorough treatment of the rapidly-expanding field of coherent x-ray optics, which has recently experienced something of a renaissance with the availability of third-generation synchrotron sources. It is the first book of its kind. The author begins with a treatment of the fundamentals of x-ray diffraction for both coherent and partially coherent radiation, together with the interactions of x-rays with matter. X-ray sources, optics elements and detectors are then discussed, with an emphasis on their role in coherent x-ray optics. Various facets of coherent x-ray imaging are then discussed, including holography, interferometry, self-imaging, phase contrast and phase retrieval. Lastly, the foundations of the new field of singular x-ray optics are examined. Most topics are developed from first principles, with numerous references given to the contemporary research literature. This book will be useful to x-ray physicists and students, together with optical physicists and engineers who wish to learn more about the fascinating subject of coherent x-ray optics.

This book gives a comprehensive description of the physical properties of lyotropic liquid crystals. Structural features, phase transitions and phase diagrams are discussed in detail. The available experimental data on lyotropic mixtures is presented in the unifying context of the Landau theories. This phenomenological approach is used for establishing connections between structural properties and phase diagrams. The book is suitable for use as a pedagogical introduction to the subject.

By considering the solid state packing of linear chain wax components, this book aims at understanding three things: firstly, which modifications of molecular components are allowed for maintaining stable solid solutions; secondly, what happens when stability conditions are traversed and fractionation begins and thirdly, the structure of fractionated arrays. The co-compatibility of molecular ingredients is considered in terms of their shapes and relative sizes, following an approach originally proposed by Kitaigorodskii. As demonstrated profusely by the crystal structures of pure component types (e. g. alkanes, fatty alcohols, fatty acids, long chain esters, cholesteryl esters) and insertion of functional groups (e. g. chain branches, unsaturation, heteroatoms), characteristic molecular packing arrays provide important geometric information for understanding the co-packing of different molecules in mixtures. Single crystal and spectroscopic data from polydisperse arrays can then be evaluated to arrive at plausible structures of solid solutions and fractionated systems. The resultant structures are not only relevant to the understanding of so-called waxes but also include certain classes of polymers. The ramifications of this work extend into any solid state array of polymethylene chains, including lipid foodstuffs.

Series Information:
Liquid Crystals

In recent years, there has been increasing activity in the research and design of optical systems based on liquid crystal (LC) science. Bringing together contributions from leading figures in industry and academia, Optical Applications of Liquid Crystals covers the range of existing applications as well as those in development. Unique in its thorough coverage of applications, not just the basic chemistry and physics of liquid crystals, the book begins with the existing applications of liquid crystals, from the ubiquitous LCD through to LC projectors and holography. The remaining chapters discuss more promising technologies in development, including photoaligning, photopatterning, and bistable twisted nematic LCs.

Perspectives in Supramolecular Chemistry relates recent developments and new exciting approaches in supramolecular chemistry. The series covers al areas from theoretical and modelling espects through organic and inorganic chemistry and biochemistry to materials, solid-state and polymer sciences reflecting the many and varied applications of supramolecular structures in modern chemistry.

Crystal engineering is one of the fastest growing areas in supramolecular chemistry because it is able to define design strategies that link structure with properties of useful solids.

Crystal Design is the first book that emphasises this continuity between what a crystal is and what a crystal can do. Written by experts, this book establishes connections between the structures of molecular materials and their properties and links the domains of intermolecular interactions, crystal structures and crystal properties. Without interactions there cannot be structures, and without worthwhile properties as a goal, there cannot be sufficient reason for designing structures. The many advances that have been made during this process are described in this book.

Crystal Design follows on from an earlier volume in the series entitled The Crystal as a Supramolecular Entity. While the earlier volume was conceptual in its theme, this volume concerns methodology and practice, the nuts-and-bolts of crystal engineering. Among the topics covered are network structures, hydrogen bonds as design elements, microporous solids, polymorphism, ferromagnetism and sensors. The systems described cut across traditional organic and inorganic divisions of chemistry.

X-ray crystallography is the main method used to determine the structure of biological molecules (mainly proteins). Most biological scientists find it hard to understand the process of working out a structure using crystallographic methods because they don't have a mathematical background. X-ray crystallography is explained here without maths and reading this book will enable all biologists to asses the quality and accuracy of biological structures.

Our understanding of the properties of materials, from drugs and proteins to catalysts and ceramics, is almost always based on structural information. This book describes the new developments in the realm of powder diffraction which make it possible for scientists to obtain such information even from polycrystalline materials. Written and edited by experts active in the field, and covering both the fundamental and applied aspects of structure solution from powder diffraction data, this book guides both novices and experienced practitioners alike through the maze of possibilities.

This book provides a comprehensive and easy to use introduction to fundamental theory and techniques of structure analysis by X-ray diffraction. It will be an invaluable reference to X-ray crystallographers, practitioners of X-ray analysis and all those involved in materials characterization.

Structure and Dynamics of Biomolecules is a manual describing the principles behind various types of experiments on biological samples using synchrotron radiation or neutrons and provides the technical understanding needed for interpreting the data collected. It is based on the HERCULES lecture series.

This book reviews the state of the art for determining the "real" structure of matter. Nature does not stack atoms up in crystals in a perfect manner. Various types of "mistakes" find their way into the arrangements of atoms in real crystals. These mistakes or defects determine the physical properties of a material and understanding them is critical to predicting a new materials properties. This book reviews the principal characterisation technique permitting us to measure the defect solid state: X-ray diffraction.

Innovations in crystallographic instrumentation and the rapid development of methods of diffraction measurement have led to a vast improvement in our ability to determine crystal and molecular structure. This up-to-date resource will allow the reader to harness the potential of X-ray diffraction instruments. Different sources of X-radiation used in crystallography are introduced, including synchrotron radiation, as well as a systematic review of detectors for X-rays and basic instruments for single crystal and powder diffractometry. The principles of the diffraction experiment are discussed and related to their practical application with a comparative description of different scan procedures. Diffraction data collection and processing are also reviewed and methods for error correction are described. This book will provide a useful guide for researchers and students starting in this area of science, as well as skilled crystallographers.

This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids as well as metals are covered in the chapters dealing with specific systems. Encompassing a broad interface with other physical sciences this book will appeal to researchers in crystallography and chemical physics.

This two-volume work forms a comprehensive treatise on the theory and applications of electron-diffraction techniques, and has been organized under the auspices of the Electron Diffraction Commission of the International Union of Crystallography. All those embarking on research which involves the use of electron diffraction methods, including graduate students and more experienced researchers who wish to add electron diffraction to their array of research tools will find this an invaluable reference. Volume 1 contains introductory chapters and the sections on electron diffraction which are less dependent on considerations of imaging in electron microscopes. Volume 2 deals with those aspects where there is a stronger correlation of the diffraction phenomena with the electron microscope imaging.

In the past decade, a number of orientational effects have been observed, produced by the passage of charged particles through crystals. These effects have a wide application in solid state physics, nuclear physics and the physics of hyperfine interactions. This book is not a survey but an introduction to this rapidly expanding branch of physics devoted to orientational effects and in particular to particle channelling in crystals. In it the authors discuss the interaction of charged particle beams with crystals and analyze the derivation of the fundamental equations describing this interaction. The channelling effect, the spatial redistribution of the particle flux and in the crystal lattice, and the problem of determining the position of an implanted atom in the lattice cell are also examined in detail. Student and postgraduate researchers as well as scientists and engineers working in experimental nuclear physics on the production of new materials and the physics of orientational effects, ion doping and solid state radiation physics may find this study useful.

Introduction to Crystal Growth: Principles and Practice teaches readers about crystals and their origins. It offers a historical perspective of the subject and includes background information whenever possible. The first section of this introductory book takes readers through the historical development and motivation of the field of crystal growth. With more than 40 years of experience in the field, the author covers nucleation, two-dimensional layer growth mechanism, defects in crystals, and screw dislocation theory of crystal growth. He also explains some aspects of the important subject of phase diagrams. The second section focuses on the experimental techniques of crystal growth. For practicing crystal growers, the book provides nuts-and-bolts techniques and tips. It discusses the major techniques categorized by solid-solid, liquid-solid, and vapor-solid equilibria and describes characterization techniques essential to measuring the quality of grown crystals.

The MRS Symposium Proceeding series is an internationally recognised reference suitable for researchers and practitioners.

For the last fifty years, X-ray crystallography and allied methods have been one of the most important analytical techniques for chemical analysis. With improved equipment, computers, and programs, the time required for such determinations has been reduced from months to hours. However, crystallography has never found its way into chemical education. There are many reasons for this failure, but the result has been most chemists having little understanding of the method beyond operating equipment and running black box programs.This book provides a basic education on crystallographic methods. As much as possible, it is non-mathematical, and written in language that chemists use. It is designed for the instruction of senior undergraduate students and beginning graduate students, but will also be of interest to any chemist who has had no instruction in crystallography. Much of the book provides information that can be used by chemists who do not plan to conduct crystallographic studies themselves.

The present volume continues the aim of Structure Reports to present critical accounts of all crystallographic structure determinations. Details of the arrange­ ment in the volumes, symbols used etc. are given in previous volumes (e. g. 41B or 42A, pages vi-viü). University of Guelph, G. FERGUSON Guelph, Ontario, Canada 1 May, 1993 STR UCTURE REPORTS for 1985 Volume52B Part2 STRUCTURE REPORTS for 1985 Valurne 52B (Part 2) ORGANIC SECTION General editor G. Ferguson Section editor G. Ferguson Published for the INTERNATIONAL UNION OF CRYSTALLOGRAPHY SPRINGER-SCIENCE+BUSINESS MEDIA, B. V. TABLE OF CONTENTS Introduction, VI Transition-metal Compounds (continued), 1103 Subject Index, 1902 Permuted Subject Index, 1993 Formula Index, 2053 Permuted Formula Index, 2078 Author Index, 2102 STRUCTURE REPORTS SECTIONID ORGANIC COMPOUNDS Edited by G. Ferguson with the assistance of C. H. Morgan D. F. Rendie S. J. Rettig S. N. Scrimgeour T. J. R. Weakley C. C. Wilson D. W. Young 2 ARRANGEMENT To find a particular organic or organometallic compound consult one of the indices (subject, permuted subject, formula or permuted formula) at the end of Part 2 of this volume. The general arrangement follows the classification used in the Cambridge Crystallographic Data Base and is: aliphatic or open chain compounds; open chains with N, S; benzene derivatives; c cyclic hydrocarbons; condensed ring systems; heterocyclic compounds; carbohydrates; amino acids; natural products; molecular complexes; organometallic compounds - B, Si, P, AJJ, Sb, groups lA, IIA, III, IV, VI; transition meta! complexes - . .

This volume contains most of the invited lectures of the 2nd Structural Chemistry Indaba on "Molecular Interactions," held at Skukuza, Kruger Park, South Africa, August 3- 8, 1997. While the 1995 conference concentrated more on the principles underlying molecular modeling, like the existence of a molecular shape, this conference centers on molecular interactions or, more generally, on molecules in environments. Unfortunately, it was impossible, for various reasons, to unite all invited lectures in this volume, but nevertheless this collection contains contributions ranging from the fundamental quantum mechanical theory to recent research on organometallic crystals. For a summary, I would like to refer the reader to the introductory chapter by S.O. Sommerer, based on his concluding remarks at the conference. WemerGans for the editors v CONTENTS Intermolecular Interactions ...S. O. Sommerer Intermolecular Bonding ...3 1. C. A. Boeyens Chemical Reactions in the Framework of Single Quantum Systems ...9 A. Amann The Molecule and Its Environment ...25 ...B. T. Sutcliffe Dynamic Aspects of Intermolecular Interactions ...49 ...1. F. Ogilvie Atomic Interactions and the Charge Density ...5 7 ...T. Koritsanszky 71 Cyclometallation of Alkylphosphines M. T. Benson and T. R. Cundari C-H-. *0 Hydrogen Bonds in Organometallic Crystals 83 D. Braga and F. Grepioni The Importance of Intra-and Intermolecular Weak Bonds in Transition Metal Coordination Compounds ...97 P. Comba Relationships between Experiment and Theory in the Study of Intermolecular Interactions ...111 ...