Hydrogen bond (H-bond) effects are known: it makes sea water iquid, joins cellulose microfibrils in trees, shapes DNA nto genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies and geometries.
New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: charge- and resonance-assisted H-bonds); full H-bond classification in six classes (the six chemical leitmotifs); and assessment of the covalent nature of strong H-bonds. This leads to three distinct but inter-consistent models able to rationalize the H-bond and predict its strength, based on classical VB theory, matching of donor-acceptor acid-base parameters (PA or pKa), or shape of the H-bond proton-transfer pathway.
Applications survey a number of systems where strong H-bonds play an important functional role, namely drug-receptor binding, enzymatic catalysis, ion-transport through cell membranes, crystal design and molecular mechanisms of functional materials.

The first systematic experiments in neutron scattering were carried out in the late 1940s using fission reactors built for the nuclear power programme. Crystallographers were amongst the first to exploit the new technique, but they were soon followed by condensed matter physicists and chemists. Engineers and biologists are the most recent recruits to the club of neutron users. The aim of the book is to provide a broad survey of the experimental activities of all these users. There are many specialist monographs describing particular examples of the application of neutron scattering: fourteen of such monographs have been published already in the Oxford University Press series edited by S. Lovesey and E. Mitchell. However this book will appeal to newcomers to the field of neutron scattering, who may be intimidated by the bewildering array of instruments at central facilities (such as the Institut Laue Langevin in France, the ISIS Laboratory in the UK, or the PSI Laboratory in Switzerland), and who may be uncertain as to which instrument to use.

A unique text presenting practical information on the topic of nucleation and crystal growth processes from metastable solutions and melts Nucleation and Crystal Growth is a groundbreaking text thatoffers an overview and description of the processes and phenomena associated with metastability of solutions and melts. The author--a noted expert in the field--puts the emphasis on low-temperature solutions that are typically involved in crystallization in a wide range of industries. The text begins with a review of the basic knowledge of solutions and the fundamentals of crystallization processes. The author then explores topics related to the metastable state of solutions and melts from the standpoint of three-dimensional nucleation and crystal growth. Nucleation and Crystal Growth is the first text that contains a unified description and discussion of the many processes and phenomena occurring in the metastable zone of solutions and melts from the consideration of basic concepts of structure of crystallization. This important text: Outlines an interdisciplinary approach to the topic and offers an essential guide for crystal growth practitioners in materials science, physics, and chemical engineering Contains a comprehensive content that details the crystallization processes starting from the initial solutions and melts, all the way through nucleation, to the final crystal products Presents a unique focus and is the first book on understanding, and exploiting, metastability of solutions and melts in crystallization processes Written for specialists and researchers in the fields of materials science, condensed matter physics, and chemical engineering. Nucleation and Crystal Growth is a practical resource filled with hands-on knowledge of nucleation and crystal growth processes from metastable solutions and melts.

This book introduces in a thorough and self-contained way the production of electromagnetic radiation by high energy electron storage rings. This radiation, which is called synchroton radiation, has become a research tool of wide application. Physicists, chemists, biologists, geologists, engineers, material scientists, and other scientific disciplines use it as a structural probe for the study of surfaces, bulk material, crystals, and viruses. Solids, liquids and gases can be spectroscopically analysed by using synchroton radiation. This book brings together for the first time the properties as well as the means of production of synchroton radiation and presents them in a coherent and clear way. It will be an indispensable reference for all those involved in modern synchroton radiation experiments.

Small-angle scattering of X-rays (SAXS) and neutrons (SANS) is an established method for the structural characterization of biological objects in a broad size range from individual macromolecules (proteins, nucleic acids, lipids) to large macromolecular complexes. SAXS/SANS is complementary to the high resolution methods of X-ray crystallography and nuclear magnetic resonance, allowing for hybrid modeling and also accounting for available biophysical and biochemical data. Quantitative characterization of flexible macromolecular systems and mixtures has recently become possible. SAXS/SANS measurements can be easily performed in different conditions by adding ligands or binding partners, and by changing physical and/or chemical characteristics of the solvent to provide information on the structural responses. The technique provides kinetic information about processes like folding and assembly and also allows one to analyze macromolecular interactions. The major factors promoting the increasingly active use of SAXS/SANS are modern high brilliance X-ray and neutron sources, novel data analysis methods, and automation of the experiment, data processing and interpretation. In this book, following the presentation of the basics of scattering from isotropic macromolecular solutions, modern instrumentation, experimental practice and advanced analysis techniques are explained. Advantages of X-rays (rapid data collection, small sample volumes) and of neutrons (contrast variation by hydrogen/deuterium exchange) are specifically highlighted. Examples of applications of the technique to different macromolecular systems are considered with specific emphasis on the synergistic use of SAXS/SANS with other structural, biophysical and computational techniques.

This book is a revised and updated English edition of a textbook that has grown out of several years of teaching. The term "inorganic" is used in a broad sense as the book covers the structural chemistry of representative elements (including carbon) in the periodic table, organometallics, coordination polymers, host-guest systems and supramolecular assemblies. Part I of the book reviews the basic bonding theories, including a chapter on computational chemistry. Part II introduces point groups and space groups and their chemical applications. Part III comprises a succinct account of the structural chemistry of the elements in the periodic table. It presents structure and bonding, generalizations of structural trends, crystallographic data, as well as highlights from the recent literature.

A revised and updated English version of a postgraduate textbook that has grown out of several years of classroom development. The term "inorganic" is used in a broad sense as the book covers the structural chemistry of representative elements (including carbon) in the Periodic Table, organometallics, coordination polymers, host-guest systems and supramolecular assemblies.
Part I of the book reviews the basic bonding theories, including a chapter on computational chemistry. Part II introduces point groups and space groups and their chemical applications. Part III comprises a succinct account of the structural chemistry of the elements in the periodic table. It presents structure and bonding, generalizations of structural trends, crystallographic data, as well as highlights from the recent literature.

Polymorphism - the multiplicity of structures or forms - is a term that is used in many disciplines. In chemistry it refers to the existence of more than one crystal structure for a particular chemical substance. The properties of a substance are determined by its composition and by its structure. In the last two decades, there has been a sharp rise in the interest in polymorphic systems, as an intrinsically interesting phenomenon and as an increasingly important component in the development and marketing of a variety of materials based on organic molecules (e.g. pharmaceuticals, dyes and pigments, explosives, etc.). This book summarizes and brings up to date the current knowledge and understanding of polymorphism of molecular crystals, and concentrates it in one comprehensive source. The book will be an invaluable reference for students, researchers, and professionals in the field.

This concise book is for chemists, material scientists, and physicists who deal with description of crystalline matter and the determination of its structure, and would like to gain more understanding of the principles involved. The main purpose of the book is to introduce the reader to principles of crystallographic symmetry, to discuss some traditional, as well as modern, experimental techniques, to formulate the phase problem of crystallography, and present in some detail the methods for its indirect and direct solution which are indispensable for further work. The book also contains discussions of structure-factor statistics, of value for resolving space-group ambiguities, and atomic displacement parameters which form an inseparable part of the structure. A discussion of the refinement of structural parameters, conventional, constrained and restrained, concludes the book. Derivations are, as far as possible, self contained and wherever mathematical detail might disrupt the line of reasoning the reader is referred to one of four appendices present in the book. The book is of course valuable for students of crystallography at a graduate and upper undergraduate level. No previous course on crystallography is a prerequisite for graduates in the above fields.

The study of interfaces within and between materials is a central field which is relevant to almost all aspects of materials science. For example, interfaces play a role in many of the mechanical and electrical properties of materials, phase transformations, and microstructure of materials.This book is intended to serve as a graduate text consisting of four inter-related parts spanning the structure, thermodynamics, kinetics, and properties of interfaces in crystalline materials. Throughout the book emphasis is placed on the conceptual foundations of the subject through the exposition of simple models and descriptions of key experimental observations. In this way the reader is gradually taken to the forefront of the subject. The first four chapters deal with structural aspects of interfaces - interfacial geometry, dislocation models, interatomic forces, and atomic structure. There are three chapters dealing with thermodynamic aspects of interfaces; the thermodynamics of interfaces; interfacial phases and phase transitions, and segregation of solute atoms. The kinetics of interfaces are covered in three chapters concerned with diffusion, conservative motion, and non-conservative motion. Finally there are two chapters which cover the electrical and mechanical properties of interfaces. This book is a unique introduction to the field of interfaces in crystalline materials spanning the subject in a coherent and pedagogical style.

Architects of Structural Biology is an amalgam of memoirs, biography, and intellectual history of the personalities and single-minded devotion of four scientists who are among the greatest in modern times. These three chemists and one physicist, all Nobel laureates, played a pivotal role in the creation of a new and pervasive branch of biology. This led in turn to major developments in medicine and to the treatment of diseases as a result of advances made in arguably one of the greatest centres of scientific research ever: the Laboratory of Molecular Biology in Cambridge, which they helped to establish. Their work and that of their predecessors at the Royal Institution in London reflects the broader cultural, scientific and educational strength of the UK from the early 19th century onwards. The book also illustrates the nurturing of academic life in the collegiate system, exemplified by the activities of, and cross-fertilization within, a small Cambridge college.

This book provides a comprehensive and unified account of the structure and properties of crystalline binary adducts. Perhaps better known as molecular complexes and compounds, these crystals are currently estimated (from molecular recognition studies) to make up one quarter of the world's crystals, providing evidence for some sort of special attraction between the two components. DNA is perhaps the most famous example but others (hydrates, solvates, host-guest inclusion complexes, donor-acceptor compounds) pervade the whole body of solid state chemistry. Although much research has been published, there has never been a comprehensive and unified treatment of the whole field. This book has been designed to fill this gap, comparing and contrasting the various examples and the different types of interaction (hydrogen bonding, inclusion and localized or delocalized charge transfer). More than 600 figures, 200 tables and 3500 references are included in the book. Since most 'parent compounds' form a number of adducts, the fraction of crystalline binary adducts is only going to grow making this account just the 'tip of the iceberg.'

This book describes how the arrangement and movement of atoms in a solid are related to the forces between atoms, and how they affect the behaviour and properties of materials. The book is intended for final year undergraduate students and graduate students in physics and materials science.

This book is the only book on the subject written to explain the basics of synchrotron radiation for scientists including life sciences, chemistry, and medicine. It can also be used as a textbook at the undergraduate or graduate level.

Much of the business of science is involved in developing and improving the properties of materials: from drugs to dyes, agrochemicals to adhesives, fibers to fuels, the variety is limitless. Key to understanding these materials is knowledge of the relationship between their structures and their properties. This book deals with polymorphism - the existence of different solid structures of the same chemical entity (for example graphite and diamond, both composed of carbon) which provide ideal systems for investigating the relationship between the structure and properties of a wide variety of materials.

Science does not offer a quiet life. Imagination, creativity, ambition, and conflict are as vital and abundant in science as in artistic endeavours. In this delightful collection of essays, Nobel Laureate Max Perutz writes about the pursuit of scientific knowledge, which he sees as an enterprise providing not just a few facts but cause for reflection and revelation. This book contains detective stories, tales of conflict and battle, a woman's love affair with crystals, a man's gruesome fascination with poison gas, perils both phantom and real, and entertaining glimpses of Perutz's own long and exceptional life. Perutz views science as a passionate enterprise and the pursuit of knowledge as a sortie into the unknown: these essays explore a remarkable range of topics, both scientific and personal, with the lucidity and precision that he brought to his own pioneering work in protein crystallography.

The weak or non-conventional hydrogen bond has been the subject of intense scrutiny over recent years. Now available in paperback, this highly acclaimed book provides a critical assessment on this interesting and occasionally controverstial interaction type.

The present book is an accessible, comprehensive guide to diffuse neutron scattering, an important technique for studying structural disorder in materials. The text takes the reader through theoretical, computational and experimental developments in the subject and describes in detail its application to a number of structural disorder problems. These include the more traditional subjects of substitutional disorder in alloys and orientational disorder in molecular systems as well as the more recent studies of superionic and framework materials. Particular emphasis is placed on recent refinement methods for data interpretation which are compared with established computer simulation techniques and analytical approaches. The book collects disparate themes into one unique volume, written as an introduction to the method for graduate scientists. It will be a valuable reference text for any crystallographer keen to understand and apply modern interpretative techniques to diffuse scattering data.

Crystallization is one of the oldest separation processes used in the chemical industry and is still one of the most important. The proposed primer will emphasize the link between a process engineering description of crystallizer design and operation and provide a thorough molecular level understanding of the kinetics of nucleation and crystal growth and of habit modification and polymorphism.

Aimed at graduate students and researchers, this book provides a comprehensive study of interfaces within and between materials, a central concern to all materials scientists. It is comprised of four parts, covering the structure, thermodynamics, kinetics, and properties of interfaces in crystalline materials. Emphasis throughout is on conceptual foundations through the exposition of simple models and descriptions of key experimental observations. The reader is taken through the foundations to the forefront of current reseach by two of the leading researchers in the area.

Due to high levels of demand for use as a textbook, the hardback edition, previously available at £95.00, has been reprinted and reissued in cover-to-boards binding and priced at £49.50.

Standing as the first unified textbook on the subject, Liquid Crystals and Their Computer Simulations provides a comprehensive and up-to-date treatment of liquid crystals and of their Monte Carlo and molecular dynamics computer simulations. Liquid crystals have a complex physical nature, and, therefore, computer simulations are a key element of research in this field. This modern text develops a uniform formalism for addressing various spectroscopic techniques and other experimental methods for studying phase transitions of liquid crystals, and emphasises the links between their molecular organisation and observable static and dynamic properties. Aided by the inclusion of a set of Appendices containing detailed mathematical background and derivations, this book is accessible to a broad and multidisciplinary audience. Primarily intended for graduate students and academic researchers, it is also an invaluable reference for industrial researchers working on the development of liquid crystal display technology.

The International School on Crystallographic Computing was held at the Bischenberg Congress Center, close to Strasbourg, in 1990. This was the twelfth such school organized since 1960 under the auspices of the IUCR Commission of crystallographic computing. The school was a satellite meeting to the XVth Congress of the International Union of Crystallography in Bordeaux, at which lecturers and tutors gave conferences and demonstrated their programs. In selecting the contents of the school, the program committee took into account the increasing emphasis on the study of macromolecules of biological interests, a natural progression of the clear success of crystallographic methodology in small molecule crystallography. Themes covered include synchrotron data collection, the potentiality of imaging plate technology coupled with efficient software, maximum entropy phasing methods, refinement using molecular dynamics, and map interpretation using structural databases. This is the latest volume in a series of highly regarded volumes based on lectures given at the International School of Computational Crystallography. Here, international contributors have collaborated to provide a unique record of the state-of-the-art in this important area of crystallography.

Focusing on the physical properties of diamond and sapphire, this monograph provides readers with essential details on crystal structure and growth, mechanical properties, thermal properties, optical properties, light scattering of diamond and sapphire crystals, and sapphire lasers. Various physical properties are comprehensively discussed: Mechanical properties include hardness, tensile strength, compressive strength, and Young's modulus. Thermal properties include thermal expansion, specific heat, and thermal conductivity. Optical properties of diamond and sapphire include transmission, refractive index, and absorption. Light scattering includes Raman scattering and Brillouin scattering. Sapphire lasers include chromium-doped and titanium-doped lasers. Aimed at researchers and industry professionals working in materials science, physics, electrical engineering, and related fields, this monograph is the first to concentrate solely on physical properties of these increasingly important materials.

The pharmaceutical industry has become acutely aware of the importance of the solid state, but pharmaceutical scientists often lack specific training in topics related to solid-state structure and crystallography. This book provides needed support in this topical area. Taking an intuitive and informal approach to solid-state structure and crystallographic concepts, this book is written for anyone who needs a clear understanding of modern crystallography, with specific reference to small-molecule pharmaceutical solids. The author describes molecular crystals and crystal structures, symmetry, space groups, single-crystal and powder X-ray diffraction techniques and the analysis and interpretation of crystallographic data. Useful technical details are presented where necessary and case studies from the pharmaceutical literature put theory into a practical context. Written by an internationally leading figure and with its focus on molecular crystals, this book is equally applicable to chemists with a need to understand and apply X-ray crystal-structure determination.

This book invites you on a systematic tour through the fascinating world of crystals and their symmetries. The reader will gain an understanding of the symmetry of external crystal forms (morphology) and become acquainted with all the symmetry elements needed to classify and describe crystal structures. The book explains the context in a very vivid, non-mathematical way and captivates with clear, high-quality illustrations. Online materials accompany the book; including 3D models the reader can explore on screen to aid in the spatial understanding of the structure of crystals. After reading the book, you will not only know what a space group is and how to read the International Tables for Crystallography, but will also be able to interpret crystallographic specifications in specialist publications. If questions remain, you also have the opportunity to ask the author on the book's website.