X-Ray Charge Densities and Chemical Bonding PDF Download
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Author: Philip Coppens
Publisher: International Union of Crystallography
ISBN: 0195356942
Category : Science
Languages : en
Pages : 373
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Book Description
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: Philip Coppens
Publisher: International Union of Crystallography
ISBN: 0195356942
Category : Science
Languages : en
Pages : 373
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Book Description
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: 3642308082
Category : Science
Languages : en
Pages : 300
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Book Description
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: Ian David Brown
Publisher: Oxford University Press
ISBN: 0198742959
Category : Science
Languages : en
Pages : 331
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Book Description
The bond valence model, a description of acid-base bonding, is widely used for analysing and modelling the structures and properties of solids and liquids. Unlike other models of inorganic chemical bonding, the bond valence model is simple, intuitive, and predictive, and is accessible to anyone with a pocket calculator and a secondary school command of chemistry and physics. This new edition of 'The Chemical Bond in Inorganic Chemistry: The Bond Valence Model' shows how chemical properties arise naturally from the conflict between the constraints of chemistry and those of three-dimensional space. The book derives the rules of the bond valence model, as well as those of the traditional covalent, ionic and popular VSEPR models, by identifying the chemical bond with the electrostatic flux linking the bonded atoms. Most of the new edition is devoted to showing how to apply these ideas to real materials including crystals, liquids, glasses and surfaces. The work includes detailed examples of applications, and the final chapter explores the relationship between the flux and quantum theories of the bond.
Author: Philip Coppens
Publisher: Springer Science & Business Media
ISBN: 1461334675
Category : Science
Languages : en
Pages : 471
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Book Description
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: Charles W. Carter Jr.
Publisher: Elsevier
ISBN: 0080497098
Category : Science
Languages : en
Pages : 405
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Book Description
Accurate molecular structures are 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.* Methodological methods in crystals* Methodological methods data analysis
Author: Theo Woike
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110433923
Category : Science
Languages : en
Pages : 282
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Book Description
Volume 1 of this work presents theory and methods to study the structure of condensed matter on different time scales. The authors cover the structure analysis by X-ray diffraction methods from crystalline to amorphous materials, from static-relaxed averaged structures to short-lived electronically excited structures, including detailed descriptions of the time-resolved experimental methods. Complementary, an overview of the theoretical description of condensed matter by static and time-dependent density functional theory is given, starting from the fundamental quantities that can be obtained by these methods through to the recent challenges in the description of time dependent phenomena such as optical excitations. Contents Static structural analysis of condensed matter: from single-crystal to amorphous DFT calculations of solids in the ground state TDDFT, excitations, and spectroscopy Time-resolved structural analysis: probing condensed matter in motion Ultrafast science
Author: Deutsches Elektronen-Synchrotron-DESY
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110740176
Category : Science
Languages : en
Pages : 100
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Book Description
Zeitschrift für Kristallographie. Supplement Volume 41 presents the complete Abstracts of all contributions to the 29th Annual Conference of the German Crystallographic Society in Hamburg (Germany) 2021: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift für Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.
Author: Gastone Gilli
Publisher: Oxford University Press
ISBN: 0199558965
Category : Medical
Languages : en
Pages : 337
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Book Description
This book defines, for the first time, the rules for predicting H-bond energies and geometries from the properties of the interacting molecules. This new knowledge is used to investigate the molecular mechanisms in systems relevant to chemistry, biochemistry, pharmacology, crystallography, and material sciences.
Author: Dietmar Stalke
Publisher: Springer
ISBN: 3642308023
Category : Science
Languages : en
Pages : 221
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Book Description
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: Vitalij Pecharsky
Publisher: Springer Science & Business Media
ISBN: 9781402073656
Category : Technology & Engineering
Languages : en
Pages : 752
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Book Description
Requires no prior knowledge of the subject, but is comprehensive and detailed making it useful for both the novice and experienced user of the powder diffraction method. Useful for any scientific or engineering background, where precise structural information is required. Comprehensively describes the state-of-the-art in structure determination from powder diffraction data both theoretically and practically using multiple examples of varying complexity. Pays particular attention to the utilization of Internet resources, especially the well-tested and freely available computer codes designed for processing of powder diffraction data.
