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Author: H. Hauptman
Publisher: Springer
ISBN: 1468499548
Category : Science
Languages : en
Pages : 410
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Book Description
The central theme of this monograph is that the cosine seminvariants are the key to crystal structures. The cosine seminvariants are the cosines of those linear combinations of the phases (the so-called structure seminvariants) whose values, for a given functional form for the geometric structure factor, are uniquely determined by the crystal structure alone and are there fore independent of the choice of permissible origin. It follows that the cosine seminvariants themselves are uniquely determined, in general, by the observed magnitudes of the normalized structure factors. The values of the cosine seminvariants in turn lead unambiguously to the values of the individual phases and thus to the crystal structure by means of the E-map (Fourier synthesis). It is this property of the cosine seminvariants, that they serve to link the observed magnitudes with the desired phases of the normalized structure factors, which accounts for their importance and explains the emphasis which is here placed on their role.
Author: H. Hauptman
Publisher: Springer
ISBN: 1468499548
Category : Science
Languages : en
Pages : 410
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Book Description
The central theme of this monograph is that the cosine seminvariants are the key to crystal structures. The cosine seminvariants are the cosines of those linear combinations of the phases (the so-called structure seminvariants) whose values, for a given functional form for the geometric structure factor, are uniquely determined by the crystal structure alone and are there fore independent of the choice of permissible origin. It follows that the cosine seminvariants themselves are uniquely determined, in general, by the observed magnitudes of the normalized structure factors. The values of the cosine seminvariants in turn lead unambiguously to the values of the individual phases and thus to the crystal structure by means of the E-map (Fourier synthesis). It is this property of the cosine seminvariants, that they serve to link the observed magnitudes with the desired phases of the normalized structure factors, which accounts for their importance and explains the emphasis which is here placed on their role.
Author: D. Michael P. Mingos
Publisher: Springer Nature
ISBN: 3030647439
Category : Science
Languages : en
Pages : 285
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Book Description
This volume summarises recent developments and possible future directions for small molecule X-ray crystallography. It reviews specific areas of crystallography which are rapidly developing and places them in a historical context. The interdisciplinary nature of the technique is emphasised throughout. It introduces and describes the chemical crystallographic and synchrotron facilities which have been at the cutting edge of the subject in recent decades. The introduction of new computer-based algorithms has proved to be very influential and stimulated and accelerated the growth of new areas of science. The challenges which will arise from the acquisition of ever larger databases are considered and the potential impact of artificial intelligence techniques stressed. Recent advances in the refinement and analysis of X-ray crystal structures are highlighted. In addition the recent developments in time resolved single crystal X-ray crystallography are discussed. Recent years have demonstrated how this technique has provided important mechanistic information on solid-state reactions and complements information from traditional spectroscopic measurements. The volume highlights how the prospect of being able to routinely “watch” chemical processes as they occur provides an exciting possibility for the future. Recent advances in X-ray sources and detectors that have also contributed to the possibility of dynamic single-crystal X-ray diffraction methods are presented. The coupling of crystallography and quantum chemical calculations provides detailed information about electron distributions in crystals and has resulted in a more detailed understanding of chemical bonding. The volume will be of interest to chemists and crystallographers with an interest in the synthesis, characterisation and physical and catalytic properties of solid-state materials. Postgraduate students entering the field will benefit from a historical introduction to the subject and a description of those techniques which are currently used. Since X-ray crystallography is used so widely in modern chemistry it will serve to alert senior chemists to those developments which will become routine in coming decades. It will also be of interest to the broad community of computational chemists who study chemical systems.
Author: Mark R. Sanderson
Publisher: OUP Oxford
ISBN: 0191523429
Category : Science
Languages : en
Pages : 293
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Book Description
Macromolecular Crystallography is the study of macromolecules (proteins and nucleic acids) using X-ray crystallographic techniques in order to determine their molecular structure. The knowledge of accurate molecular structures is a pre-requisite for rational drug design, and for structure-based function studies to aid the development of effective therapeutic agents and drugs. The successful determination of the complete genome (genetic sequence) of several species (including humans) has recently directed scientific attention towards identifying the structure and function of the complete complement of proteins that make up that species; a new and rapidly growing field of study called 'structural genomics'. There are now several important and well-funded global initiatives in operation to identify all of the proteins of key model species. One of the main requirements for these initiatives is a high-throughput crystallization facility to speed-up the protein identification process. The extent to which these technologies have advanced, calls for an updated review of current crystallographic theory and practice. This practical reference book features the latest conventional and high-throughput methods, and includes contributions from a team of internationally recognized leaders and experts. It will be of relevance and use to graduate students, research scientists and professionals currently working in the field of conventional and high-throughput macromolecular crystallography.
Author: Charles W. Carter
Publisher: Gulf Professional Publishing
ISBN: 9780121827779
Category : Computer simulation
Languages : en
Pages : 754
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Book Description
Annotation Accurate molecular structures is vital for rational drug design and for structure based functional studies directed toward the development of effective therapeutic agents and drugs. Crystallography can reliably predict structure, both in terms of folding and atomic details of bonding. * Phases * Map interpretation and refinement * Analysis and software.
Author: M. F. C. Ladd
Publisher: Springer Science & Business Media
ISBN: 1461329795
Category : Science
Languages : en
Pages : 432
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Book Description
Direct methods of crystal structure determination are usually associated with techniques in which phases for a set of structure factors are determined from the corresponding experimental amplitudes by probabilistic calcula tions. It is thus implied that such ab initio phase calculations do not require a knowledge of atomic positions, and this basis distinguishes direct methods from other techniques for structure determination. An acceptably wider interpretation of the term direct methods leads to other important applica tions involving, inter alia, the use of heavy atoms, resolution-limited phase data for large molecules, rotation functions, and Fourier series. These topics are discussed in the later chapters of this book. Although some earlier theoretical investigations were made by Harker and Kaspar, direct methods may be considered to have begun around the year 1950. Important landmarks in the development of the subject include the book by Hauptmann and Karle, The Centrosymmetric Crystal (1953), the definitive paper by Karle and Karle in Acta Crystallographica (1966), and the recent (1978) sophisticated program package MULTAN 78 produced mainly by Germain, Main, and Woolfson. Woolfson's book, Direct Methods in Crystallography, was published in 1961, but because of the rapid progress in direct methods, much of it soon became outmoded. It is interesting to note that direct methods nearly came into being many years earlier. Certainly the E2 relationship was used implicitly by Lonsdale in 1928 in determining the crystal structure of hexamethylbenzene.
Author: Ilya Prigogine
Publisher: John Wiley & Sons
ISBN: 0470144017
Category : Science
Languages : en
Pages : 420
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Book Description
The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Author: P Wheatley
Publisher: Elsevier
ISBN: 0323144594
Category : Science
Languages : en
Pages : 613
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Book Description
Physical Methods in Heterocyclic Chemistry, Volume V: Handbook of Molecular Dimensions focuses on bond lengths and angles from X-ray crystallography. This book provides a list of known X-ray structure determinations of molecules and ions that contain heterocyclic rings. Comprised of one chapter, this volume starts with an overview of the use of X-ray diffraction for the study of the geometry of molecules of all types. This text then discusses the three primary reasons for the lack of accuracy in bond lengths and angles determined by X-ray diffraction. This book discusses as well the effect of substitution on the bond lengths and angles in a heterocyclic ring system. The reader is also introduced to the various factors influencing the magnitudes of bond lengths and angles in molecules, which include the degree of hybridization, bond orders, electronegativity, interelectronic repulsion, or the equivalent concepts in terms of which these factors may be expressed. Heterocyclic chemists, biochemists, molecular biologists, and researchers will find this book useful.
Author: Rick O. Rittenberg
Publisher: Lightning Press
ISBN: 0998563803
Category : Science
Languages : en
Pages : 642
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Book Description
An annotated bibliography of over 2,050 references associated with borate minerals from Death Valley, Mojave Desert, and Nevada. Sources include journal articles, papers, conference proceedings, books, book chapters, and other literature published from the 1860s into 2024. The bibliography is divided into 16 chapters: History, Boron and Borates, Chemistry and Crystal Structure, Mineralogy, Geology, California, Death Valley, Searles Lake, Mojave Desert, Kramer, Calico, Fort Cady, Tick Canyon, Ventura, Nevada, and Annual Reviews. Contains appendices of supplemental information on borate minerals, color photographs, and an alphabetical index of authors. 638 pages. Key words: borax, colemanite, kernite, probertite, and ulexite.
Author: Carmelo Giacovazzo
Publisher: Oxford University Press, USA
ISBN: 9780198509585
Category : Science
Languages : en
Pages : 860
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Book Description
In recent years crystallographic techniques have found applications in a wide range of subjects, and these applications in turn have led to exciting developments in the field of crystallography itself. This completely revised text offers a rigorous treatment of the theory and describes experimental applications in many fields: crystal symmetry, crystallographic computing, X-ray diffraction, crystal structure solution, mineral and inorganic crystal chemistry, protein crystallography, crystallography of real crystals, and crystal physics. A set of pedagogical tools on CD-ROM has been added to this new edition.
Author: Bo G. Malmstrm
Publisher: World Scientific
ISBN: 9789810207892
Category : Science
Languages : en
Pages : 728
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Book Description
A collection of the Nobel Lectures delivered by the prizewinners in chemistry, together with their biographies, portraits and the presentation speeches.
