In modern times, group-theoretical principles have been exploited in the study of atomic and molecular systems, electronic and vibrational spectra of all kinds, a wide variety of thermodynamic systems, chemical reactions, the enumeration of a host of differing chemical species, and the chemical combinatorial problems of many kinds. Chapter 1 of this volume sets out by addressing the meaning of the term "group representation." It explores the various theoretical frameworks that have been evolved for the application of group theory in the physical sciences. Specific applications of combinatorial techniques, derived from or built around the Enumeration Theorem of Polya, in the study of spectroscopy is the theme adopted in chapter 2.;In chapter 3 the spotlight falls on methods that may be used to obtain the eigenvalue spectra of a wide variety of chemically significant molecular graphs while the problem of the treatment of molecular species that do not have a rigid molecular skeleton is addressed in chapter 4. The two final chapters both relate in some way to potential energy surfaces. In chapter 5 the topic under discussion is molecular shape and ways in which this notion may be characterised mathematically. Chapter 6 examines the potential energy surface itself. Here it is shown that group theory can be exploited to minimise the computational effort required to construct the potential energy surfaces and also to ensure that such surfaces correctly simulate dynamically conserved physical quantities.

Metal phosphonate chemistry is a highly interdisciplinary field, as it encompasses several other areas, such as materials chemistry, gas storage, pharmaceutics, corrosion control, classical chemical synthesis, X-Ray crystallography, powder diffraction, etc. It has also acquired additional significance due to "Metal-Organic Frameworks," as evidenced by the hundreds of papers published each year. Currently there is no other book on the topic and this book fills the gap in the literature by summarising in a concise way the latest developments in the field. Metal phosphonate chemistry has seen impressive growth in the last 15-20 years and there is a clear need to systematize and organize all this growth. This unique book accomplishes just that need - edited by two experts, it includes contributions from other experienced researchers and organises, cateqorises and presents in an attractive way the latest hot topics in metal phosphonate chemistry and related applications. With an extensive bibliography, it is a great reference for academic and industrial researchers as well as students working in the field and will act as a starting point for further exploration of the literature. It is also of great interest to scientists working in the broader area of metal-organic frameworks and their applications.

Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in Metallic Systems. As we have entered the age where theoretical approaches are sufficiently mature to complement and guide experiments in many areas, an understanding of the theoretical tools and approaches to studying metallic systems is essential. Metallic Systems is concerned with enhancing our understanding of the diverse chemistry of metals and metal-containing systems and the applicability of modern quantum chemistry methodologies to study them. Metallic Systems presents brief overviews of most of the popular approaches to quantum chemical treatments and computations of chemical systems that include metals. Attention is given to the potentialities and limitations of first principles Density Functional Theory and dynamics methods (e.g. QM/MM approaches). The book emphasizes the importance of using methods that take into account crucial physical features such as explicit solvation, temperature and dynamics of metal-containing systems. It emphasizes first principles calculations in providing reliable and detailed information concerning electronic structures, mechanisms, and reaction energetics. Accessible to newcomers to the field, Metallic Systems overviews theory underpinning current methodologies. It presents a practical set of modalities for studying metallic systems, assesses current technological barriers, and examines future challenges and topics of exploration.

Over the last fifteen years, N-heterocyclic carbenes (NHCs) have mostly been used as ancillary ligands for the preparation of transition metal-based catalysts. Compared to phosphorus-containing ligands, NHCs tend to bind more strongly to metal centres, avoiding the necessity for the use of excess ligand in catalytic reactions. The corresponding complexes are often less sensitive to air and moisture, and have proven remarkably resistant to oxidation. Recent developments in catalysis applications have been facilitated by the availability of carbenes stable enough to be bottled, particularly for their use as organocatalysts. This book shows how N-heterocyclic carbenes can be useful in various fields of chemistry and not merely laboratory curiosities or simple phosphine mimics. NHCs are best known for their contribution to ruthenium and palladium-catalysed reactions but the scope of this book is much broader. The synthesis of NHC ligands and their corresponding metal complexes are covered in depth. Moreover, the biological activity of NHC-containing complexes, as well as an overview of their theoretical aspects are included. Such metal species are further examined, not only in terms of their catalytic applications, but also of their stereoelectronic parameters and reactivity/stability. Finally, special attention is given to the hot topic of organocatalysis. The book will be of interest to postgraduates, academic researchers and those working in industry.

Written for students taking the A-level examinations, this textbook covers essential topics under the University of Cambridge stipulated A-level chemistry syllabus. It is written in such a way as to guide the reader through the understanding and applications of essential chemical concepts by introducing a discourse feature - the asking and answering of questions - that stimulates coherent thinking and hence, elucidates ideas. Based on the Socratic Method, questions are implanted throughout the book to help facilitate the reader's development in forming logical conclusions of concepts. The book helps students to master fundamental chemical concepts in a simple way.Topics are explored through an explanatory and inquiry-based approach. They are interrelated and easy to understand, with succinct explanations/examples being included, especially on areas that students frequently find difficult. Topics address the whys and hows behind key concepts to be mastered, so that the concepts are made understandable and intuitive for students. The focus is on conceptual learning so as to equip students with knowledge for critical learning and problem solving.Existing A-levels textbooks and guidebooks generally introduce concepts in a matter-of-fact manner. This book adds a unique pedagogical edge which few can rival. Through their many years of teaching experiences, the authors have acquired a sound awareness of common students' misconceptions which are relayed through the questions and thus help to reinforce concepts learnt.

New procedures and compounds for students and professionals in the field of inorganic chemistry

The Inorganic Syntheses series provides all users of inorganic substances with detailed and foolproof procedures for the preparation of important and timely compounds. In Volume 33, editor Dimitri Coucouvanis collects syntheses that present new or revised experimental procedures that are applicable to a variety of related compounds, as well as syntheses of individual compounds that are of interest or importance. Chapter topics are comprised of syntheses of selected supramolecules, useful reagents/ligands, solid state materials/clusters, and compounds of general interest, including mesityl-gold (I)complexes and zero valent binuclear nickel complexes, among many others

All the syntheses presented have been tested. Inorganic, organic, and organometallic chemists, as well as materials scientists, instructors, and graduate students will find the research, methods, and compounds contained here invaluable to their scientific pursuits.

The role of metal ions in protein folding and structure is a critical topic to a range of scientists in numerous fields, particularly those working in structural biology and bioinorganic chemistry, those studying protein folding and disease, and those involved in the molecular and cellular aspects of metals in biological systems. Protein Folding and Metal Ions: Mechanisms, Biology and Disease presents the contributions of a cadre of international experts who offer a comprehensive exploration of this timely subject at the forefront of current research. Divided into four sections, this volume: Provides case study examples of protein folding and stability studies in particular systems or proteins that comprise different metal ions of co-factors Reviews the proteins that shuttle metal ions in the cell to a particular target metalloprotein Illustrates how metal binding can be connected to pathological protein conformations in unrelated diseases, from cancer to protein deposition disorders such as Parkinson's disease Addresses protein redesign of metal-containing proteins by computational methods, folding simulation studies, and work on model peptides - dissecting the relative energetic contribution of metals sites to protein folding and stability Together, the 13 chapters in this text cogently describe the state of the science today, illuminate current challenges, propose future possibilities, and encourage further study in this area that offers much promise especially with regard to novel approaches to the treatment of some of the most challenging and tragic diseases.

Gold is used in a wide range of industrial and medical applications and accounts for over 10 percent of the annual demand for metal, worth billions of dollars annually. While much has been written about the mystique and trade of gold, very little has been written about the science and technology in which it is involved. Edited by two respected authorities from the World Gold Council, Gold: Science and Applications provides researchers with the definitive handbook on the current science and applications of this valuable and beautiful precious metal. Packed with contributions from the world's leading experts, this volume brings in authoritative information from a number of sciences, including chemistry, physics, nanotechnology and metallurgy. The book presents a myriad of applications, ranging from electronics to medicine and optics. A comprehensive overview chapter provides historical perspectives of the element and each chapter describes potential further uses, including applications currently being developed. Gold Applications in Use Today Include: Medical Dental Electronics Engineering Industrial Pollution Control Photography Catalysts Nanotechnology

This book summarises approaches and current practices in actinide immobilisation using chemically-durable crystalline materials such as ceramics and monocrystals.As a result of the increasing worldwide growth of the nuclear industry, long-lived -emitting actinides such as Pu, Np, Am and Cm are fast becoming a serious environmental concern - actinide-bearing wastes have accumulated in different countries due to nuclear weapons production. On the other hand, as actinides are chemical elements with unique properties they could be beneficially used for humankind in areas such as medicine and technology. Durable actinide-containing materials are attractive for various applications. These include in chemically-inert sources of -irradiation used for a variety of functions such as energy sources for unmanned space vehicles and microelectronic devices, as well as hosts for nuclear waste and in nuclear fuels to burn excess Pu.Unfortunately, there is currently no appropriate balance between safe actinide disposal and use, even though both processes require their immobilisation in a durable host material. Thus, the choice of an optimal actinide immobilisation route is often a great challenge for specialists.Although a wealth of information exists about actinide properties in many publications, little has been published summarising currently accepted approaches and practices for actinide immobilisation. Crystalline Materials for Actinide Immobilisation fills this gap using information based on the authors' first-hand experience and studies in nuclear materials management and actinide immobilisation.

Inorganic chemistry continues to generate much current interest due to its array of applications, ranging from materials to biology and medicine. Techniques in Inorganic Chemistry assembles a collection of articles from international experts who describe modern methods used by research students and chemists for studying the properties and structures of inorganic chemicals.

Crystallography and diffraction methods

The book begins by examining developments in small-molecule x-ray crystallography. It identifies some of the major advances, discusses current attitudes toward crystallography and its uses, and considers challenges and future prospects. It then examines how ab initio x-ray powder diffraction (XRPD) methods are used to determine structure, with discussions on metal pyrazolates, metal imidazolates, and metal pyrimidinolates. This is followed by a description of single crystal neutron diffraction, a powerful structural technique. The text highlights what can presently be achieved in neutron diffraction and discusses future applications of neutron scattering.

Quantum chemistry

Reflecting the popularity of density functional calculations, the book includes a chapter that focuses on quantum chemistry. It examines the latest computational techniques and describes how these techniques can be applied to solve a wide range of real-world problems encountered in the realm of inorganic chemistry and particularly in transition metal chemistry. It also explains the intelligent use of quantum chemical methods for the determination of molecular structure, reactivity, and spectra of coordination and organometallic compounds.

Spectroscopy

Lastly, the text explores important spectroscopic approaches. It first describes intermolecular nuclear Overhauser effect (NOE) NMR experiments and diffusion experiments, offering examples that demonstrate theoretical aspects of the methodology. The final chapter summarizes recent experimental and theoretical work on pressure effects on the d-d and luminescence spectra of transition metal complexes.

Derived from select articles in Comments on Inorganic Chemistry, this volume provides a solid background in the array of techniques available in the researcher's toolkit.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

Gold is used in a wide range of industrial and medical applications and accounts for over 10 percent of the annual demand for metal, worth billions of dollars annually. While much has been written about the mystique and trade of gold, very little has been written about the science and technology in which it is involved. Edited by two respected authorities from the World Gold Council, Gold: Science and Applications provides researchers with the definitive handbook on the current science and applications of this valuable and beautiful precious metal. Packed with contributions from the world's leading experts, this volume brings in authoritative information from a number of sciences, including chemistry, physics, nanotechnology and metallurgy. The book presents a myriad of applications, ranging from electronics to medicine and optics. A comprehensive overview chapter provides historical perspectives of the element and each chapter describes potential further uses, including applications currently being developed. Gold Applications in Use Today Include: Medical Dental Electronics Engineering Industrial Pollution Control Photography Catalysts Nanotechnology

Ring systems represent a very important branch of organic chemistry. Benzene is perhaps the pre-eminent example and provides the benchmark for the so-called aromatic character of cyclic systems. Cycloalkanes are another prominent class of organic compounds and these saturated ring systems form a homologous series known as alicyclics. Materials that are constructed from organic polymers such as polythene, polystyrene, polyisoprene (natural rubber) and polyvinyl chloride are common features of our daily lives. Most of these and related organic polymers are generated from acyclic precursors by free radical, anionic, cationic or organometallic polymerisation processes or by condensation reactions. The focus of this book is monocyclic inorganic ring systems of the p-block elements and the polymers that are, in many cases derived from them. Bicyclic or polycyclic arrangements are considered when they are closely related to those of monocyclic systems. Inorganic heterocycles that are more accurately described as coordination complexes of chelating inorganic ligands are included only when they are directly related to an inorganic homocycle or heterocycle by the replacement of one p-block element by a more metallic p-block element. After a short introductory chapter, the first half of the book is comprised of seven chapters that deal with the fundamentals of the subject intended for undergraduates or researchers who are unfamiliar with the topic, covering the following areas: - synthetic methods - characterisation techniques - delocalisation in inorganic rings - paramagnetic inorganic rings - inorganic macrocycles - ligand chemistry - inorganic polymers (general concepts including, synthesis, structure and bonding, characterisation methods, properties and applications) The final four chapters discuss in detail the chemistry of inorganic homo- and hetero-cycles involving the elements of groups 13-16 (the p-block elements). The focus is on relating the early seminal contributions to the field with exciting new developments. From the fundamental standpoint, novel structures and new bonding concepts are highlighted, in addition to synthetic approaches. This is the first book that addresses both the fundamental and applied aspects of inorganic ring systems through an emphasis of their use as precursors to inorganic polymers and other useful materials (e.g. semiconductors and ceramics). The book is intended primarily for senior undergraduates and graduate students in inorganic chemistry, as well research workers in the field of inorganic ring systems and polymers. At the undergraduate level it serves as a supplementary text to the more general inorganic chemistry text books and at the graduate level it would be the text of choice for a course in the area of inorganic rings and polymers.

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant.
The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors.
Readership: research scientists at universities or in industry, graduate students
Special offer
For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

This timely and unique publication is designed for graduate students and researchers in inorganic and materials chemistry and covers bonding models and applications of symmetry concepts to chemical systems. The book discusses the quantum mechanical basis for molecular orbital concepts, the connections between molecular orbitals and localized views of bonding, group theory, bonding models for a variety of compounds, and the extension of these ideas to solid state materials in band theory. Unlike other books, the concepts are made tangible to the readers by guiding them through their implementation in MATLAB functions. No background in MATLAB or computer programming is needed; the book will provide the necessary skills. Key Features Visualization of the Postulates of Quantum Mechanics to build conceptual understanding MATLAB functions for rendering molecular geometries and orbitals Do-it-yourself approach to building a molecular orbital and band theory program Introduction to Group Theory harnessing the 3D graphing capabilities of MATLAB Online access to a growing collection of applications of the core material and other appendices Bonding through Code is ideal for first-year graduate students and advanced undergraduates in chemistry, materials science, and physics. Researchers wishing to gain new tools for theoretical analysis or deepen their understanding of bonding phenomena can also benefit from this text. About the Author Daniel Fredrickson is a Professor in the Department of Chemistry at the University of Wisconsin-Madison, where his research group focuses on understanding and harnessing the structural chemistry of intermetallic phases using a combination of theory and experiment. His interests in crystals, structure, and bonding can be traced to his undergraduate research at the University of Washington (B.S. in Biochemistry, 2000) with Prof. Bart Kahr, his Ph.D. studies at Cornell University (2000-2005) with Profs. Stephen Lee and Roald Hoffmann, and his post-doctoral work with Prof. Sven Lidin at Stockholm University (2005-2008). As part of his teaching at UW-Madison since 2009, he has worked to enhance his department's graduate course, Physical Inorganic Chemistry I: Symmetry and Bonding, through the incorporation of new material and the development of computer-based exercises.

As 2019 has been declared the International Year of the Periodic Table, it is appropriate that Structure and Bonding marks this anniversary with two special volumes. In 1869 Dmitri Ivanovitch Mendeleev first proposed his periodic table of the elements. He is given the major credit for proposing the conceptual framework used by chemists to systematically inter-relate the chemical properties of the elements. However, the concept of periodicity evolved in distinct stages and was the culmination of work by other chemists over several decades. For example, Newland's Law of Octaves marked an important step in the evolution of the periodic system since it represented the first clear statement that the properties of the elements repeated after intervals of 8. Mendeleev's predictions demonstrated in an impressive manner how the periodic table could be used to predict the occurrence and properties of new elements. Not all of his many predictions proved to be valid, but the discovery of scandium, gallium and germanium represented sufficient vindication of its utility and they cemented its enduring influence. Mendeleev's periodic table was based on the atomic weights of the elements and it was another 50 years before Moseley established that it was the atomic number of the elements, that was the fundamental parameter and this led to the prediction of further elements. Some have suggested that the periodic table is one of the most fruitful ideas in modern science and that it is comparable to Darwin's theory of evolution by natural selection, proposed at approximately the same time. There is no doubt that the periodic table occupies a central position in chemistry. In its modern form it is reproduced in most undergraduate inorganic textbooks and is present in almost every chemistry lecture room and classroom. This second volume provides chemists with an overview of the important role played by the Periodic Table in advancing our knowledge of solid state and bioinorganic chemistry. It also illustrates how it has been used to fine-tune the properties of compounds which have found commercial applications in catalysis, electronics, ceramics and in medicinal chemistry.

The book provides an in-depth discussion regarding inorganic ion exchangers for students, teachers, and researchers engaged in conducting research in chemical technology and related areas. Analytical chemists seeking simple and novel means of using easy-to-prepare chromatographic materials will find this book extremely informative. Inorganic Ion Exchangers in Chemical Analysis is unique in its discussion of column and planar chromatographic applications of amorphous synthetic inorganic ion exchangers. The book also covers the historical background of iorganic ion exchangers, their classification and present status, and the analytical aspects of these materials.

This book presents the recent advances in the field of nanoscale science and engineering of ferroelectric thin films. It comprises two main parts, i.e. electrical characterization in nanoscale ferroelectric capacitor, and nano domain manipulation and visualization in ferroelectric materials. Well known le'adingexperts both in relevant academia and industry over the world (U.S., Japan, Germany, Switzerland, Korea) were invited to contribute to each chapter. The first part under the title of electrical characterization in nanoscale ferroelectric capacitors starts with Chapter 1, "Testing and characterization of ferroelectric thin film capacitors," written by Dr. I. K. Yoo. The author provides a comprehensive review on basic concepts and terminologies of ferroelectric properties and their testing methods. This chapter also covers reliability issues in FeRAMs that are crucial for commercialization of high density memory products. In Chapter 2, "Size effects in ferroelectric film capacitors: role ofthe film thickness and capacitor size," Dr. I. Stolichnov discusses the size effects both in in-plane and out-of-plane dimensions of the ferroelectric thin film. The author successfully relates the electric performance and domain dynamics with proposed models of charge injection and stress induced phase transition. The author's findings present both a challenging problem and the clue to its solution of reliably predicting the switching properties for ultra-thin ferroelectric capacitors. In Chapter 3, "Ferroelectric thin films for memory applications: nanoscale characterization by scanning force microscopy," Prof. A."

Powder diffraction is a widely used scientific technique in the characterization of materials with broad application in materials science, chemistry, physics, geology, pharmacology and archaeology. Powder Diffraction: Theory and Practice provides an advanced introductory text about modern methods and applications of powder diffraction in research and industry. The authors begin with a brief overview of the basic theory of diffraction from crystals and powders. Data collection strategies are described including x-ray, neutron and electron diffraction setups using modern day apparatus including synchrotron sources. Data corrections, essential for quantitative analysis are covered before the authors conclude with a discussion of the analysis methods themselves. The information is presented in a way that facilitates understanding the information content of the data, as well as best practices for collecting and analyzing data for quantitative analysis. This long awaited book condenses the knowledge of renowned experts in the field into a single, authoritative, overview of the application of powder diffraction in modern materials research. The book contains essential theory and introductory material for students and researchers wishing to learn how to apply the frontier methods of powder diffraction

Optical Spectroscopy of Lanthanides: Magnetic and Hyperfine Interactions represents the sixth and final book by the late Brian Wybourne, an accomplished pioneer in the spectroscopy of rare earth ions, and Lidia Smentek, a leading theoretical physicist in the field. The book provides a definitive and up-to-date theoretical description of spectroscopic properties of lanthanides doped in various materials.

The book integrates computer-assisted calculations developed since Wybourne's classic publication on the topic. It contains useful Maple(TM) routines, discussions, and new aspects of the theory of f-electron systems. Establishing a unified basis for understanding state-of-the-art applications and techniques used in the field, the book reviews fundamentals based on Wybourne's graduate lectures, which include the theory of nuclei, the theory of angular momentum, Racah algebra, and effective tensor operators. It then describes magnetic and hyperfine interactions and their impact on the energy structure and transition amplitudes of the lanthanide ions. The text culminates with a relativistic description of "f"↔"f" electric and magnetic dipole transitions, covering sensitized luminescence and a new parametrization scheme of f-spectra.

Optical Spectroscopy of Lanthanides enables scientists to construct accurate and reliable theoretical models to elucidate lanthanides and their properties. This text is ideal for exploring a range of lanthanide applications including electronic data storage, lasers, superconductors, medicine, nuclear engineering, and nanomaterials.

This volume highlights the recent advances and state of art in the experimental and theoretical studies of organometallic magnets. A plethora of organic ligands such as Mannich-base derivatives, redox-active chromophores, cyanides, Schiff base among others are used to coordinate to 3d transition metals, 4f lanthanides and 5f actinides to design the molecular magnets. Deep analysis of the coordination sphere symmetry, electronic distribution, luminescence are investigated to perform magneto-structural correlation leading to a better understanding of the magnetic properties. Furthermore, the rationalization of the magnetic behavior can be reached using ab initio calculations. The multiple applications that these molecular magnets offer could revolutionize the high-density data storage, spintronics and quantum computing technologies. This volume provides a discussion of these topics from leading international experts and will be a useful reference for researchers working in this field.

It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: * DFT and ab initio wavefunction approaches to spin states * Experimental techniques for determining spin states * Molecular discovery in spin crossover * Multiple spin state scenarios in organometallic reactivity and gas phase reactions * Transition-metal complexes involving redox non-innocent ligands * Polynuclear iron sulfur clusters * Molecular magnetism * NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.

This book presents an original investigation into alternative photovoltaic absorbers. Solar power is a highly promising renewable energy solution; however, its success is hampered by the limited cost-effectiveness of current devices. The book assesses the photovoltaic performance of over 20 materials using state-of-the-art, first-principles methods. Adopting a computational approach, it investigates atomic-scale properties at a level of accuracy that is difficult to achieve using laboratory-based experimental techniques. Unlike many theoretical studies, it provides specific advice to those involved in experimental investigations. Further, it proposes directions for future research. This book advances the field of photovoltaics in three crucial ways: firstly, it identifies why one class of proposed materials cannot achieve high efficiency, while at the same time gaining insights that can be used to design future absorbers. Secondly, it shows that poor performance in the bismuth chalcohalides is not due to fundamental limitations, and can be overcome by finely controlling synthesis conditions. Lastly, it describes a range of new stable materials that are expected to show excellent photovoltaic performance.

Breakthrough research and innovative science . . .

PROGRESS in Inorganic Chemistry

Nowhere is creative scientific talent busier than in the world of inorganic chemistry. This fascinating series provides the field of inorganic chemistry with a forum for critical and authoritative evaluations of advances in every area of the discipline. With contributions from internationally renowned chemists, this latest volume of Progress in Inorganic Chemistry continues to report the most recent advances with an innovative, cutting-edge style.

"This series is distinguished not only by its scope and breadth, but also by the depth and quality of the reviews."
–Journal of the American Chemical Society

"[This series] has won a deservedly honored place on the bookshelf of the chemist attempting to keep afloat in the torrent of original papers on inorganic chemistry."
–Chemistry in Britain

CONTENTS OF VOLUME 49

• Nonclassical Metal Carbonyls
  (Anthony J. Lupinetti and Steven H. Strauss, Colorado State University, Fort Collins, Colorado, and Gernot Frenking, Philipps-Universitat Marburg, Germany)
• The Influence of Ligands on Dirhodium(II) on Reactivity and Selectivity in Metal Carbene Reactions
  (Michael P. Doyle, University of Arizona, Tucson, Arizona, and Tong Ren, University of Miami, Coral Gables, Florida)
• Coordination Chemistry of Transition Metals with Hydrogen Chalcogenide and Hydrochalcogenido Ligands
  (Maurizio Peruzzini and Isaac De Los Rios, Instituto per lo Studio della Stereochimica ed Energetica dei Composti de Coordinazione, CNR, Firenze, Italy, and Antonio Romerosa, Universidad de Almeria, Spain)
• The Coordination Chemistry of Phosphinines, Their Polydentate and Macrocyclic Derivatives
  (Nicolas Mézailles, François Mathey, and Pascal le Floch, École Polytechnique, Palaiseau Cedex, France)
• Texaphyrins: Synthesis and Development of a Novel Class of Therapeutic Agents
  (Tarak D. Mody and Lei Fu, Pharmacyclics, Inc., Sunnyvale, California, and Jonathan L. Sessler, University of Texas at Austin, Texas)
• The Chemistry of Synthetic Fe-Mo-S Clusters and Their Relevance to the Structure and Function of the Fe-Mo-S Center in Nitrogenase
  (Steve M. Malinak, Albion College, Michigan, and Dimitri Coucouvanis, University of Michigan, Ann Arbor, Michigan)

Metals in pharmaceuticals have played an increasingly important role in medicine over the last century, particularly in cancer therapy and diagnostic imaging methods. Medicinal Applications of Coordination Chemistry focuses on the role that transition metals play in clinical applications. Medicinal Applications of Coordination Chemistry begins with a brief historical review and an introduction to the chemistry of d- and f- block metals. Subsequent sections discuss metallodrugs for a number of different applications, the design of new drugs and the relationship between structure and function. Key sections include diagnostic applications of metal compounds in anatomical and functional imaging, and therapeutic applications of metals compounds. This book is ideal for researchers in academia and industry and comes complete with examples of real life applications.