Chemical Bonding In Crystals And Their Properties

Unravelling an intricate network of interatomic interactions and their relations to different behaviors of chemical compounds is key to the successful design of new materials for both existing and novel applications, from medicine to innovative concepts of molecular electronics and spintronics. X-ray crystallography has proven to be very helpful in addressing many important chemical problems in modern materials science and biosciences. Intertwined with computational techniques, it provides insights into the nature of chemical bonding and the physicochemical properties (including optical, magnetic, electrical, mechanical, and others) of crystalline materials, otherwise accessible by experimental techniques that are not so readily available to chemists. In addition to the advanced approaches in charge density analysis made possible by X-ray diffraction, the information collected over the years through this technique (which is easily mined from huge databases) has tremendous use in the design of new materials for medicine, gas storage, and separation applications as well as for electronic devices. This Special Issue contains two reviews and five articles that cover very different aspects of ‘composition–structure’ and ‘structure–property’ relations identified by X-ray diffraction and complementary techniques (from conventional IR and Raman spectroscopies to cutting-edge quantum chemical calculations) and their use in crystal engineering and materials science.

Structure and Bonding in Crystals presents a new understanding of the older topics such as bond length, bond strength, and ionic radii. These concepts have been used by geochemists and geophysicists to systematize and predict phase transitions at high pressure. The final group of chapters deals with the problems of classifying complex solids and with systematic descriptions of the relationships between their structures. This book comprises 13 chapters, with the first presenting a historical perspective by Linus Pauling. The following chapters then go on to discuss quantum theory and crystal chemistry; pseudopotentials and crystal structure; quantum-defect orbital radii and the structural chemistry of simple solids; and a pseudopotential viewpoint of the electronic and structural properties of crystals. Other chapters cover elementary quantitative theory of chemical bonding; the role and significance of empirical and semiempirical correlations; theoretical probes of bonding in the disiloxy group; a comparison of experimental and theoretical bond length and angle variations; the role of nonbonded forces in crystals; molecules within infinite solids; charge density distributions; and some aspects of the ionic model of crystals. This book will be of interest to practitioners in the fields of chemistry, physics, and geology.

Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry provides a comprehensive, unified account of the use of diffraction techniques to determine the distribution of electrons in crystals. The book discusses theoretical and practical techniques, the application of electron density studies to chemical bonding, and the determination of the physical properties of condensed matter. The book features the authors' own key contributions to the subject as well a thorough, critical summary of the extensive literature on electron density and bonding. Logically organized, coverage ranges from the theoretical and experimental basis of electron density determination to its impact on investigations of the nature of the chemical bond and its uses in determining electromagnetic and optical properties of crystals. The main text is supplemented by appendices that provide clear, concise guidance on aspects such as systems of units, quantum theory of atomic vibrations, atomic orbitals, and creation and annihilation operators. The result is a valuable compendium of modern knowledge on electron density distributions, making this reference a standard for crystallographers, condensed matter physicists, theoretical chemists, and materials scientists.

Unravelling an intricate network of interatomic interactions and their relations to different behaviors of chemical compounds is key to the successful design of new materials for both existing and novel applications, from medicine to innovative concepts of molecular electronics and spintronics. X-ray crystallography has proven to be very helpful in addressing many important chemical problems in modern materials science and biosciences. Intertwined with computational techniques, it provides insights into the nature of chemical bonding and the physicochemical properties (including optical, magnetic, electrical, mechanical, and others) of crystalline materials, otherwise accessible by experimental techniques that are not so readily available to chemists. In addition to the advanced approaches in charge density analysis made possible by X-ray diffraction, the information collected over the years through this technique (which is easily mined from huge databases) has tremendous use in the design of new materials for medicine, gas storage, and separation applications as well as for electronic devices. This Special Issue contains two reviews and five articles that cover very different aspects of 'composition-structure' and 'structure-property' relations identified by X-ray diffraction and complementary techniques (from conventional IR and Raman spectroscopies to cutting-edge quantum chemical calculations) and their use in crystal engineering and materials science.

Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry provides a comprehensive, unified account of the use of diffraction techniques to determine the distribution of electrons in crystals. The book discusses theoretical and practical techniques, the application of electron density studies to chemical bonding, and the determination of the physical properties of condensed matter. The book features the authors' own key contributions to the subject as well a thorough, critical summary of the extensive literature on electron density and bonding. Logically organized, coverage ranges from the theoretical and experimental basis of electron density determination to its impact on investigations of the nature of the chemical bond and its uses in determining electromagnetic and optical properties of crystals. The main text is supplemented by appendices that provide clear, concise guidance on aspects such as systems of units, quantum theory of atomic vibrations, atomic orbitals, and creation and annihilation operators. The result is a valuable compendium of modern knowledge on electron density distributions, making this reference a standard for crystallographers, condensed matter physicists, theoretical chemists, and materials scientists.

Structure and Bonding in Crystals, Volume II discusses the factors determining crystal structure. This book examines the principles of structure and bonding in complex solids. Divided into 13 parts, this volume begins with an overview of the development of atomic pseudopotentials and the discovery that they could be applied directly to atoms in crystals. This book then provides an understanding of other relevant topics, including ionic radii, bond strength, and bond length. Other chapters focus on the problems of classifying complex solids and describe the relationship between their structures. This text also describes the alloy structure to help know how compounds react or transform. This book further explores the geometrical relationships between different structure types in crystals. The final chapter deals with the contribution of Mooser and Pearson in the study of energy-band theory and chemical bonding. Solid-state physicists and chemists, geophysicists, metallurgists, and ceramists will find this book extremely useful.

The present four volumes, published under the collective title of "Chemical Bonds in Solids," are the translation of the two Russian books "Chemical Bonds in Crystals" and "Chemical Bonds in Semiconductors." These contain the papers presented at the Conference on Chemical Bonds held in Minsk between May 28 and June 3, 1967, together with a few other papers (denoted by an asterisk) which have been specially incorporated. Earlier collections (also published by the Nauka i Tekhnika Press of the Belorussian Academy of Sciences) were entitled "Chemical Bonds in Semiconductors and Solids" (1965) and "Chemical Bonds in Semiconductors and Thermody namics" (1966) and are available in English editions from Consultants Bureau, New York (pub lished in 1967 and 1968, respectively). The subject of chemical bonds in crystals, including semiconductors, has recently become highly topical and has attracted the interest of a wide circle of physicists, chemists, and engineers. Until recently, the most successful description of the properties of solids (including semi conductors) has been provided by the band theory, which still dominates the physics of solids. Nevertheless, it is clear that the most universal approach is that based on the general theory of chemical bonds in crystals, in which details of the electron distributions between atoms and of the wave functions appear quite explicitly.