X Ray Charge Densities And Chemical Bonding

Author : Philip Coppens
Publisher : International Union of Crystallography
ISBN 13 : 0195356942
Total Pages : 373 pages
Book Rating : 4.46/5 ( download)

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Download or read book X-Ray Charge Densities and Chemical Bonding written by Philip Coppens and published by International Union of Crystallography. This book was released on 1997-05-08 with total page 373 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids, as well as metals, are covered in the chapters dealing with specific systems. As a whole, this monograph is especially appealing because of its broad interface with numerous disciplines. Accurate X-ray diffraction intensities contain fundamental information on the charge distribution in crystals, which can be compared directly with theoretical results, and used to derive other physical properties, such as electrostatic moments, the electrostatic potential and lattice energies, which are accessible by spectroscopic and thermodynamic measurements. Consequently, the work will be of great interest to a broad range of crystallographers and physical scientists.

Author : Dietmar Stalke
Publisher : Springer
ISBN 13 : 3642308082
Total Pages : 300 pages
Book Rating : 4.86/5 ( download)

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Download or read book Electron Density and Chemical Bonding II written by Dietmar Stalke and published by Springer. This book was released on 2012-06-05 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: T. Koritsanszky, A. Volkov, M. Chodkiewicz: New Directions in Pseudoatom-Based X-Ray Charge Density Analysis.- B. Dittrich, D. Jayatilaka: Reliable Measurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an In-Crystal Enhancement.- B. Engels, Th. C. Schmidt, C. Gatti, T. Schirmeister, R.F. Fink: Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment.- S. Fux, M. Reiher: Electron Density in Quantum Theory.- K. Meindl, J.Henn: Residual Density Analysis.- C. Gatti: The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Experimental Electron Densities.

Author : Vladimir Ya Lee
Publisher : Academic Press
ISBN 13 : 0128142146
Total Pages : 410 pages
Book Rating : 4.41/5 ( download)

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Download or read book Organosilicon Compounds written by Vladimir Ya Lee and published by Academic Press. This book was released on 2017-09-25 with total page 410 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organosilicon Compounds: Experiment (Physico-Chemical Studies) and Applications, volume 2, also contains two parts. In its first part, Experiment (Physico-Chemical Studies), the application of modern instrumental tools (such as X-ray crystallography, 29Si NMR spectroscopy, UV-Photoelectron Spectroscopy, and other methods) for assessing the structures of organosilicon compounds is described. The second part, Applications, reviews the current research in the field of material science, specifically the use of organosilicon compounds in synthetic chemistry directed towards the creation of new materials. Organosilicon Compounds: From Theory to Synthesis to Applications provides a comprehensive overview of this important area of organic and organometallic chemistry, dealing with compounds containing carbon–silicon bonds. This field, which includes compounds that are widely encountered in commercial products such as in the fabrication of sealants, adhesives, and coatings, has seen many milestone discoveries reported during the last two decades. Beginning with the theoretical aspects of organosilicon compounds’ structure and bonding, the book then explores their synthetic aspects, including main group element organosilicon compounds, transition metal complexes, silicon cages and clusters, low-coordinate organosilicon derivatives (cations, radicals, anions, multiple bonds to silicon, silaaromatics), and more. Next, readers will find valuable sections that explore physical and chemical properties of organosilicon compounds by means of X-ray crystallography, 29Si NMR spectroscopy, photoelectron spectroscopy, and other methods. Finally, the work delves into applications for industrial uses and in many related fields, such as polymers, material science, nanotechnology, bioorganics, and medicinal silicon chemistry. Features valuable contributions from prominent experts cover both fundamental (theoretical, synthetic, physico-chemical) and applied (material science, applications) aspects of modern organosilicon chemistry Covers important breakthroughs in the field as well as with the historically significant achievements of the past Includes applied information for a wide range of specialists from junior and senior researchers (from both academia and industry), working in organometallic, organosilicon, main group element, transition metal, and industrial silicon chemistry, as well as those from interdisciplinary fields such as polymer, material science, nanotechnology

Author : Dietmar Stalke
Publisher : Springer
ISBN 13 : 3642308023
Total Pages : 221 pages
Book Rating : 4.24/5 ( download)

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Download or read book Electron Density and Chemical Bonding I written by Dietmar Stalke and published by Springer. This book was released on 2012-06-05 with total page 221 pages. Available in PDF, EPUB and Kindle. Book excerpt: D. Stalke, U. Flierler: More than Just Distances from Electron Density Studies.- A.O. Madsen: Modeling and Analysis of Hydrogen Atoms.- B.B. Iversen/J. Overgaard: Charge Density Methods in Hydrogen Bond Studies.- U. Flierler, D. Stalke: Some Main Group Chemical Perceptions in the Light of Experimental Charge Density Investigations.- D. Leusser: Electronic Structure and Chemical Properties of Lithium Organics Seen Through the Glasses of Charge Density.- L. J. Farrugia, P. Macchi: Bond Orders in Metal–Metal Interactions Through Electron Density Analysis.- W. Scherer, V. Herz, Ch. Hauf: On the Nature of β-Agostic Interactions: A Comparison Between the Molecular Orbital and Charge Density Picture.

Author : R. Saravanan
Publisher : Springer Science & Business Media
ISBN 13 : 1447122046
Total Pages : 165 pages
Book Rating : 4.43/5 ( download)

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Download or read book Metal and Alloy Bonding - An Experimental Analysis written by R. Saravanan and published by Springer Science & Business Media. This book was released on 2011-09-20 with total page 165 pages. Available in PDF, EPUB and Kindle. Book excerpt: Charge density analysis of materials provides a firm basis for the evaluation of the properties of materials. The design and engineering of a new combination of metals requires a firm knowledge of intermolecular features. Recent advances in technology and high-speed computation have made the crystal X-ray diffraction technique a unique tool for the determination of charge density distribution in molecular crystal. Methods have been developed to make experimental probes capable of unraveling the features of charge densities in the intra- and inter-molecular regions of crystal structures. In Metal and Alloy Bonding - An Experimental Analysis, the structural details of materials are elucidated with the X-ray diffraction technique. Analyses of the charge density and the local and average structure are given to reveal the structural properties of technologically important materials. Readers will gain a new understanding of the local and average structure of existing materials. The electron density, bonding, and charge transfer studies in Metal and Alloy Bonding - An Experimental Analysis contain useful information for researchers in the fields of physics, chemistry, materials science, and metallurgy. The properties described in these studies can contribute to the successful engineering of these technologically important materials.

Author : Philip Coppens
Publisher : Springer Science & Business Media
ISBN 13 : 1461334675
Total Pages : 471 pages
Book Rating : 4.75/5 ( download)

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Download or read book Electron Distributions and the Chemical Bond written by Philip Coppens and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 471 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book represents the proceedings of a symposium held at the Spring 1981 ACS meeting in Atlanta. The symposium brought together Theoretical Chemists, Solid State Physicists, Experimen tal Chemists and Crystallographers. One of its major aims was to increase interaction between these diverse groups which often use very different languages to describe similar concepts. The devel opment of a common language, or at least the acquisition of a multilingual capability, is a necessity if the field is to prosper. Much depends in this field on the interplay between theory and experiment. Accordingly this volume begins with two introduc tory chapters, one theoretical and the other experimental, which contain much of the background material needed for a through under standing of the field. The remaining sections describe a wide variety of applications and illustrate, we believe, the central role of charge densities in the understanding of chemical bonding. We are most indebted to the Divisions of Inorganic and Phy sical Chemistry of the American Chemical Society, which provided the stimulus for the symposium and gave generous financial support. We also gratefully acknowledge financial support from the Special Educational Opportunities Program of the Petroleum Research Fund administered by the American Chemical Society, which made exten sive participation by speakers from abroad possible.

Author : Carlo Gatti
Publisher : Springer Science & Business Media
ISBN 13 : 9048138353
Total Pages : 800 pages
Book Rating : 4.57/5 ( download)

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Download or read book Modern Charge-Density Analysis written by Carlo Gatti and published by Springer Science & Business Media. This book was released on 2012-01-09 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on developments from the past 10-15 years, this volume presents an objective overview of the research in charge density analysis. The most promising methodologies are included, in addition to powerful interpretative tools and a survey of important areas of research.

Author : G.A. Jeffrey
Publisher : Springer Science & Business Media
ISBN 13 : 1461537002
Total Pages : 408 pages
Book Rating : 4.07/5 ( download)

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Download or read book The Application of Charge Density Research to Chemistry and Drug Design written by G.A. Jeffrey and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the past twenty years, the X-ray crystallography of organic molecules has expanded rapidly in two opposite directions. One is towards larger and larger biological macromolecules and the other is towards the fine details of the electronic structure of small molecules. Both advances required the development of more sophisticated methodologies. Both were made possible by the rapid development of computer technology. X-ray diffraction equipment has responded to these demands, in the one case by the ability to measure quickly many thousands of diffraction spectra, in the other by providing instruments capable of very high precision. Molecules interact through their electrostatic potentials and therefore their experimental and theoretical measurement and calculation is an essential component to understanding the electronic structure of chemical and biochemical reactions. In this ASI, we have brought together experts and their students from both the experimental and theoretical sides of this field, in order that they better understand the philosophy and complexity of these two complementary approaches. George A. Jeffrey Department of Crystallography University of Pittsburgh Pittsburgh, Pennsylvania 15260 USA vii CONTENTS LECTURES General Considerations on Methods for Studying Molecular Structures and Electron Density Distributions ..

Author : Stepan S. Batsanov
Publisher : Springer Science & Business Media
ISBN 13 : 9400747713
Total Pages : 548 pages
Book Rating : 4.15/5 ( download)

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Download or read book Introduction to Structural Chemistry written by Stepan S. Batsanov and published by Springer Science & Business Media. This book was released on 2012-11-29 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: A concise description of models and quantitative parameters in structural chemistry and their interrelations, with 280 tables and >3000 references giving the most up-to-date experimental data on energy characteristics of atoms, molecules and crystals (ionisation potentials, electron affinities, bond energies, heats of phase transitions, band and lattice energies), optical properties (refractive index, polarisability), spectroscopic characteristics and geometrical parameters (bond distances and angles, coordination numbers) of substances in gaseous, liquid and solid states, in glasses and melts, for various thermodynamic conditions. Systems of metallic, covalent, ionic and van der Waals radii, effective atomic charges and other empirical and semi-empirical models are critically revised. Special attention is given to new and growing areas: structural studies of solids under high pressures and van der Waals molecules in gases. The book is addressed to researchers, academics, postgraduates and advanced-course students in crystallography, materials science, physical chemistry of solids.

Author : Dietmar Stalke
Publisher :
ISBN 13 :
Total Pages : 289 pages
Book Rating : 4.93/5 ( download)

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Download or read book Electron density and chemical bonding written by Dietmar Stalke and published by . This book was released on 2012 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: