This book consists of over 422 problems and their acceptable answers on structural inorganic chemistry at the senior undergraduate and beginning graduate level. The central theme running through these questions is symmetry, bonding and structure: molecular or crystalline. A wide variety of topics are covered, including Electronic States and Configurations of Atoms and Molecules, Introductory Quantum Chemistry, Atomic Orbitals, Hybrid Orbitals, Molecular Symmetry, Molecular Geometry and Bonding, Crystal Field Theory, Molecular Orbital Theory, Vibrational Spectroscopy, Crystal Structure, Transition Metal Chemistry, Metal Clusters: Bonding and Reactivity, and Bioinorganic Chemistry. The questions collected here originate from the examination papers and take-home assignments arising from the teaching of courses in Chemical Bonding, Elementary Quantum Chemistry, Advanced Inorganic Chemistry, and X-Ray Crystallography by the book's two senior authors over the past five decades. The questions have been tested by generations of students taking these courses. The questions in this volume cover essentially all the topics in a typical course in structural inorganic chemistry. The text may be used as a supplement for a variety of inorganic chemistry courses at the senior undergraduate level. It also serves as a problem text to accompany the book Advanced Structural Inorganic Chemistry, co-authored by W.-K. Li, G.-D. Zhou, and T. C. W. Mak (Oxford University Press, 2008).

Small angle solution scattering (SAS) is increasingly being applied to biological problems. It is a complementary technique that, when applied in appropriate circumstances with carefully structured questions, can provide unique information not available from other techniques. While small angle solution scattering has been around for some time, a confluence of recent developments has dramatically enhanced its power. Intense third generation X-ray sources, low noise detectors, development of new algorithms and the computational power to take advantage of these have all matured, and use of free-electron x-ray laser sources is on the horizon. Whole new classes of experiments and analyses have been created as a result. These include the generation of molecular envelopes, the ability to do time-resolved studies, and the ability to account for structural changes using modelling based on the SAS data. The technical improvements have also reduced the amount of time and material needed to carry out an experiment. Beamtime at synchrotron sources is in demand, workshops on the subject are popular and researchers adopting the technique as part of their repertoire are growing. With these in mind, this book was written to guide structural biologists who may wish to adopt the technique, understand its strengths and weaknesses or just have a general interest in its potential.

This new fourth edition of the standard text on atomic-resolution transmission electron microscopy (TEM) retains previous material on the fundamentals of electron optics and aberration correction, linear imaging theory (including wave aberrations to fifth order) with partial coherence, and multiple-scattering theory. Also preserved are updated earlier sections on practical methods, with detailed step-by-step accounts of the procedures needed to obtain the highest quality images of atoms and molecules using a modern TEM or STEM electron microscope. Applications sections have been updated - these include the semiconductor industry, superconductor research, solid state chemistry and nanoscience, and metallurgy, mineralogy, condensed matter physics, materials science and material on cryo-electron microscopy for structural biology. New or expanded sections have been added on electron holography, aberration correction, field-emission guns, imaging filters, super-resolution methods, Ptychography, Ronchigrams, tomography, image quantification and simulation, radiation damage, the measurement of electron-optical parameters, and detectors (CCD cameras, Image plates and direct-injection solid state detectors). The theory of Scanning transmission electron microscopy (STEM) and Z-contrast are treated comprehensively. Chapters are devoted to associated techniques, such as energy-loss spectroscopy, Alchemi, nanodiffraction, environmental TEM, twisty beams for magnetic imaging, and cathodoluminescence. Sources of software for image interpretation and electron-optical design are given.

The scanning tunneling microscope and the atomic force microscope, both capable of imaging and manipulating individual atoms, were crowned with the Nobel Prize in Physics in 1986, and are the cornerstones of nanotechnology today. The first edition of this book has nurtured numerous beginners and experts since 1993. The second edition is a thoroughly updated version of this 'bible' in the field. The second edition includes a number of new developments in the field. Non-contact atomic-force microscopy has demonstrated true atomic resolution. It enables direct observation and mapping of individual chemical bonds. A new chapter about the underlying physics, atomic forces, is added. The chapter on atomic force microscopy is substantially expanded. Spin-polarized STM has enabled the observation of local magnetic phenomena down to atomic scale. A pedagogical presentation of the basic concepts is included. Inelastic scanning tunneling microscopy has shown the capability of studying vibrational modes of individual molecules. The underlying theory and new instrumentation are added. For biological research, to increase the speed of scanning to observe life phenomena in real time is a key. Advances in this direction are presented as well. The capability of STM to manipulate individual atoms is one of the cornerstones of nanotechnology. The theoretical basis and in particular the relation between tunneling and interaction energy are thoroughly presented, together with experimental facts.

The year 2012 marked the centenary of one of the most significant discoveries of the early twentieth century, the discovery of X-ray diffraction (March 1912, by Laue, Friedrich and Knipping) and of Bragg's law (November 1912). The discovery of X-ray diffraction confirmed the wave nature of X-rays and the space-lattice hypothesis. It had two major consequences: the analysis of the structure of atoms, and the determination of the atomic structure of materials. This had a momentous impact in chemistry, physics, mineralogy, material science, biology and X-ray spectroscopy. The book relates the discovery itself, the early days of X-ray crystallography, and the way the news of the discovery spread round the world. It explains how the first crystal structures were determined by William Bragg and his son Lawrence, and recounts which were the early applications of X-ray crystallography in chemistry, mineralogy, materials science, physics, biological sciences and X-ray spectroscopy. It also tells how the concept of space lattice developed since ancient times up to the nineteenth century, and how our conception of the nature of light has changed over time. The contributions of the main actors of the story, prior to the discovery, at the time of the discovery and immediately afterwards, are described through their writings and are put into the context of the time, accompanied by brief biographical details. This thoroughly researched account on the multiple faces of a scientific specialty, X-ray crystallography, is aimed both at the scientists, who rarely subject the historical material of past discoveries in their field to particular scrutiny with regard to the historical details and at the historians of science who often lack the required expert knowledge to scrutinize the involved technical content in sufficient depth (M. Eckert - Metascience).

This book presents a physical approach to the diffraction phenomenon and its applications in materials science.
An historical background to the discovery of X-ray diffraction is first outlined. Next, Part 1 gives a description of the physical phenomenon of X-ray diffraction on perfect and imperfect crystals. Part 2 then provides a detailed analysis of the instruments used for the characterization of powdered materials or thin films. The description of the processing of measured signals and their results is also covered, as are recent developments relating to quantitative microstructural analysis of powders or epitaxial thin films on the basis of X-ray diffraction.
Given the comprehensive coverage offered by this title, anyone involved in the field of X-ray diffraction and its applications will find this of great use.

A complete account of the theory of the diffraction of X-rays by crystals, with particular reference to the processes of determining the structures of protein molecules. This book is aimed primarily at structural biologists and biochemists but will also be valuable to those entering the field with a background in physical sciences or chemistry. It may be used at any post-school level, and develops from first principles all relevant mathematics, diffraction and wave theory, assuming no mathematical knowledge beyond integral calculus. The book covers a host of important topics in the area, including: - The practical aspects of sample preparation and X-ray data collection, using both laboratory and synchrotron sources - Data analysis at both theoretical and practical levels - The important role played by the Patterson function in structure analysis, by both molecular replacement and experimental phasing approaches - Methods for improving the resulting electron density map - The theoretical basis of methods used in refinement of protein crystal structures - In-depth explanation of the crucial task of defining the binding sites of ligands and drug molecules - The complementary roles of other diffraction methods: these reveal further detail of great functional importance in a crystal structure.

Dieses Buch fuhrt in die Mathematik der Kristallographie ein. Reihenfolge und Inhalte entsprechen dabei den ublichen Basiskursen in systematischer Mineralogie bzw. Kristallographie - im Gegensatz zu diesen Kursen legt das Buch den Fokus aber konsequent auf die mathematische Betrachtung, Erklarung und Begrundung. Das Buch bildet somit eine Brucke zwischen rein kristallographischer und rein mathematischer Literatur: Mathematiker finden hier wirklichkeitsnahe Anwendungen von analytischer Geometrie und linearer Algebra, Gruppentheorie und Projektionen. Kristallographen, Chemiker, Geologen, Mineralogen und Physiker erhalten mathematische Hintergrundinformationen und Erklarungen zu den bekannten Regeln aus der Kristallographie und Mineralogie. Alle Prinzipien werden durch konkrete Beispiele illustriert und das Gelernte kann durch UEbungsaufgaben gefestigt werden. Die Inhalte sind Studierenden schon in den ersten Studienjahren zuganglich. Der Inhalt Geometrische Darstellung (spharische, stereografische, gnomonische Projektion) Analytische Geometrie von Kristallstrukturen (etwa direktes und reziprokes Gitter) Kristallographische Gruppentheorie (etwa Punkt- und Raumgruppen)

In crystal chemistry and crystal physics, the relations between the symmetry groups (space groups) of crystalline solids are of special importance. Part 1 of this book presents the necessary mathematical foundations and tools: the fundamentals of crystallography with special emphasis on symmetry, the theory of the crystallographic groups, and the formalisms of the needed crystallographic computations. Part 2 gives an insight into applications to problems in crystal chemistry. With the aid of numerous examples, it is shown how crystallographic group theory can be used to make evident relationships between crystal structures, to set up a systematic order in the huge amount of known crystal structures, to predict crystal structures, to analyse phase transitions and topotactic reactions in the solid state, to understand the formation of domains and twins in crystals, and to avoid errors in crystal structure determinations. A broad range of end-of-chapter exercises offers the possibility to apply the learned material. Worked-out solutions to the exercises can be found at the end of the book.

In 1984 physicists discovered a monster in the world of crystallography, a structure that appeared to contain five-fold symmetry axes, which cannot exist in strictly periodic structures. Such quasi-periodic structures became known as quasicrystals. A previously formulated theory in terms of higher dimensional space groups was applied to them and new alloy phases were prepared which exhibited the properties expected from this model more closely. Thus many of the early controversies were dissolved. In 2011, the Nobel Prize for Chemistry was awarded to Dan Shechtman for the discovery of quasicrystals. This primer provides a descriptive approach to the subject for those coming to it for the first time. The various practical, experimental, and theoretical topics are dealt with in an accessible style. The book is completed by problem sets and there is a computer program that generates a Penrose lattice.

Crystallography is an interdisciplinary science covering a wide area, from biology to earth sciences, mathematics and materials science. Its role is growing, owing to the contribution crystallography can offer to the understanding of such diverse fields as biological structures, high-temperature superconductors, mineral properties, and phase transitions. The book describes both the theoretical bases and applications of different areas interacting with crystallography. As with the first and second editions, it is organized as a collection of chapters written by recognized specialists, with all contributions being harmonized into a unified whole. The main text is devoted to the presentation of basics; the appendices deal with specialist aspects. In this third edition topics have been updated so as to document the present state of the art: emphasis is placed upon areas of current research.
To facilitate learning and make teaching more effective, new illustrations have been introduced. As with the second edition, a software package is included via the book's OUP web site: modern graphics will help users to better understand the basics of this science via three-dimensional images, simulation of experiments, and exercises.

X-Ray Crystallography is a well-balanced, thorough, and clearly written introduction to the most important and widely practiced technique to determine the arrangement of atoms in molecules and solids. Featuring excellent illustrations and homework problems throughout, the book is intended both for advanced undergraduate and graduate students who are learning the subject for the first time, as well as for those who have practical experience but seek a text summarizing the theory of diffraction and X-ray crystallography. It is organized into three parts: Part 1 deals with symmetry and space groups, Part 2 explains the physics of X rays and diffraction, and Part 3 examines the methods for solving and refining crystal structures. The discussion proceeds in a logical and clear fashion from the fundamentals through to advanced topics such as disorder, twinning, microfocus sources, low energy electron diffraction, charge flipping, protein crystallography, the maximum likelihood method of refinement, and powder, neutron, and electron diffraction. The author's clear writing style and distinctive approach is well suited for chemists, biologists, materials scientists, physicists, and scientists from related disciplines. A detailed Instructor's Manual is available for adopting professors.

This book aims to explain how and why the detailed three-dimensional architecture of molecules can be determined by an analysis of the diffraction patterns obtained when X rays or neutrons are scattered by the atoms in single crystals. Part 1 deals with the nature of the crystalline state, diffraction generally, and diffraction by crystals in particular, and, briefly, the experimental procedures that are used. Part II examines the problem of converting the experimentally obtained data into a model of the atomic arrangement that scattered these beams. Part III is concerned with the techniques for refining the approximate structure to the degree warranted by the experimental data. It also describes the many types of information that can be learned by modern crystal structure analysis. There is a glossary of terms used and several appendixes to which most of the mathematical details have been relegated.

This text focuses on the practical aspects of crystal structure analysis, and provides the necessary conceptual framework for understanding and applying the technique. By choosing an approach that does not put too much emphasis on the mathematics involved, the book gives practical advice on topics such as growing crystals, solving and refining structures, and understanding and using the results. The technique described is a core experimental method in modern structural chemistry, and plays an ever more important role in the careers of graduate students, postdoctoral and academic staff in chemistry, and final-year undergraduates.
Much of the material of the first edition has been significantly updated and expanded, and some new topics have been added. The approach to several of the topics has changed, reflecting the book's new authorship, and recent developments in the subject.

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.

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.

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.'

Peter Gross stellt die Synthesen und Kristallzucht der ersten teils protonierten Alkalimetall-Borosulfate sowie Erdalkalimetall-Borosulfate beispielhaft fur Kalium- und Bariumverbindungen vor. Er erlautert praktische Aspekte der anspruchsvollen Probenpraparation, Strukturaufklarung und Bestimmung der Reinheit. Der Autor diskutiert anschliessend die Ergebnisse, systematisiert und ordnet die Verbindungen in die Systematik silicatanaloger Verbindungen ein, um die einzigartige Stellung dieser neuen Materialklasse zu illustrieren. Eine Machbarkeitsstudie zeigt als eine der vielfaltigen Anwendungsfelder den Einsatz von Borosulfaten als Wirtsstruktur fur Leuchtstoffe.

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.

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.

Das Buch bietet zunachst eine analytische Beschreibung von Grundwasserstroemungsprozessen in der gesattigten bzw. ungesattigten Zone. Es folgt die numerische Behandlung von Grundwasserstroemungen sowie die darauf aufbauende Entwicklung beispielhafter Modelle. Ein zweiter Teil beinhaltet die Stoffausbreitungsprozesse im Grundwasser. Hier steht zunachst die analytische Beschreibung von Transport-, Sorptions-, Abbau- und Produktionsprozessen im Vordergrund. Anschliessend erfolgt die numerische Umsetzung der Prozesse und die Ableitung beispielhafter Ausbreitungsmodelle. Die beiliegende CD-ROM bietet eine Auswahl an Stroemungs- und Ausbreitungsmodellen zur Veranschaulichung u. zu UEbungszwecken.

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.