X Ray Charge Densities And Chemical Bonding

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X-Ray Charge Densities and Chemical Bonding

Author : Philip Coppens
Publisher : International Union of Crystallography
ISBN 13 : 0195356942
Total Pages : 373 pages
Book Rating : 4.1/5 (953 download)

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Book Synopsis X-Ray Charge Densities and Chemical Bonding by : Philip Coppens

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.

Electron Density and Chemical Bonding II

Author : Dietmar Stalke
Publisher : Springer
ISBN 13 : 3642308082
Total Pages : 300 pages
Book Rating : 4.6/5 (423 download)

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Book Synopsis Electron Density and Chemical Bonding II by : Dietmar Stalke

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.

Organosilicon Compounds

Author : Vladimir Ya Lee
Publisher : Academic Press
ISBN 13 : 0128142146
Total Pages : 417 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Organosilicon Compounds by : Vladimir Ya Lee

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 417 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

Electron Density and Chemical Bonding I

Author : Dietmar Stalke
Publisher : Springer
ISBN 13 : 3642308023
Total Pages : 221 pages
Book Rating : 4.6/5 (423 download)

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Book Synopsis Electron Density and Chemical Bonding I by : Dietmar Stalke

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.

Modern Charge-Density Analysis

Author : Carlo Gatti
Publisher : Springer Science & Business Media
ISBN 13 : 9048138353
Total Pages : 800 pages
Book Rating : 4.0/5 (481 download)

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Book Synopsis Modern Charge-Density Analysis by : Carlo Gatti

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.

Organosilicon Compounds, Two volume set

Author : Vladimir Ya Lee
Publisher : Academic Press
ISBN 13 : 0128143630
Total Pages : 1436 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Organosilicon Compounds, Two volume set by : Vladimir Ya Lee

Download or read book Organosilicon Compounds, Two volume set written by Vladimir Ya Lee and published by Academic Press. This book was released on 2017-10-01 with total page 1436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organosilicon Compounds provides readers with the state-of-the-art status of organosilicon chemistry, including its theoretical, synthetic, physico-chemical and applied aspects. By including high quality content in a key strategic signing area, this work is a strong addition to chemistry offerings in organic, main group and organometallic research. Organosilicon chemistry deals with compounds containing carbon–silicon bonds, an essential part of organic and organometallic chemistry. This book presents the many milestone in the field that have been discovered during the last few years, also detailing its usage in commercial products, such as sealants, adhesives and coatings. - Features valuable contributions from prominent experts who cover both fundamental (theoretical, synthetic, physico-chemical) and applied (material science, applications) aspects - Covers important breakthroughs in the field, along with historically significant achievements - 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, industrial silicon chemistry, and more

The Application of Charge Density Research to Chemistry and Drug Design

Author : G.A. Jeffrey
Publisher : Springer Science & Business Media
ISBN 13 : 1461537002
Total Pages : 408 pages
Book Rating : 4.4/5 (615 download)

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Book Synopsis The Application of Charge Density Research to Chemistry and Drug Design by : G.A. Jeffrey

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 ..

Introduction to Structural Chemistry

Author : Stepan S. Batsanov
Publisher : Springer Science & Business Media
ISBN 13 : 9400747713
Total Pages : 548 pages
Book Rating : 4.4/5 (7 download)

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Book Synopsis Introduction to Structural Chemistry by : Stepan S. Batsanov

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.

Applications of Neutron Scattering to Soft Condensed Matter

Author : Barbara J Gabrys
Publisher : CRC Press
ISBN 13 : 9789056993009
Total Pages : 378 pages
Book Rating : 4.9/5 (93 download)

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Book Synopsis Applications of Neutron Scattering to Soft Condensed Matter by : Barbara J Gabrys

Download or read book Applications of Neutron Scattering to Soft Condensed Matter written by Barbara J Gabrys and published by CRC Press. This book was released on 2000-12-21 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: Neutrons, which are a penetrating yet non destructive probe, are ideally suited to studying the structure, organisation and motion of molecules responsible for the physical properties of materials under a variety of conditions. Applications are in fields as diverse as colloid and polymer science, earth sciences, pharmaceutics, biology and engineering. This book will be of interest to both present and potential future users of neutron sources working in these areas, as both a useful reference and a comprehensive overview.

Applications of Topological Methods in Molecular Chemistry

Author : Remi Chauvin
Publisher : Springer
ISBN 13 : 3319290223
Total Pages : 582 pages
Book Rating : 4.3/5 (192 download)

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Book Synopsis Applications of Topological Methods in Molecular Chemistry by : Remi Chauvin

Download or read book Applications of Topological Methods in Molecular Chemistry written by Remi Chauvin and published by Springer. This book was released on 2016-04-19 with total page 582 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.

The Quantum Theory of Atoms in Molecules

Author : Chérif F. Matta
Publisher : John Wiley & Sons
ISBN 13 : 3527307486
Total Pages : 567 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis The Quantum Theory of Atoms in Molecules by : Chérif F. Matta

Download or read book The Quantum Theory of Atoms in Molecules written by Chérif F. Matta and published by John Wiley & Sons. This book was released on 2007-04-09 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.

Hydrogen Bonding - New Insights

Author : Slawomir Grabowski
Publisher : Springer Science & Business Media
ISBN 13 : 140204853X
Total Pages : 536 pages
Book Rating : 4.4/5 (2 download)

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Book Synopsis Hydrogen Bonding - New Insights by : Slawomir Grabowski

Download or read book Hydrogen Bonding - New Insights written by Slawomir Grabowski and published by Springer Science & Business Media. This book was released on 2006-10-07 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book uses examples from experimental studies to illustrate theoretical investigations, allowing greater understanding of hydrogen bonding phenomena. The most important topics in recent studies are covered. This volume is an invaluable resource that will be of particular interest to physical and theoretical chemists, spectroscopists, crystallographers and those involved with chemical physics.

Multi-Component Crystals

Author : Edward Tiekink
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3110463792
Total Pages : 421 pages
Book Rating : 4.1/5 (14 download)

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Book Synopsis Multi-Component Crystals by : Edward Tiekink

Download or read book Multi-Component Crystals written by Edward Tiekink and published by Walter de Gruyter GmbH & Co KG. This book was released on 2017-11-20 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this volume, contributions covering the theoretical and practical aspects of multicomponent crystals provide a timely and contemporary overview of the state-of-the art of this vital aspect of crystal engineering/materials science. With a solid foundation in fundamentals, multi-component crystals can be formed, for example, to enhance pharmaceutical properties of drugs, for the specific control of optical responses to external stimuli and to assemble molecules to allow chemical reactions that are generally intractable following conventional methods. Contents Pharmaceutical co-crystals: crystal engineering and applications Pharmaceutical multi-component crystals: improving the efficacy of anti-tuberculous agents Qualitative and quantitative crystal engineering of multi-functional co-crystals Control of photochromism in N-salicylideneaniline by crystal engineering Quinoline derivatives for multi-component crystals: principles and applications N-oxides in multi-component crystals and in bottom-up synthesis and applications Multi-component crystals and non-ambient conditions Co-crystals for solid-state reactivity and thermal expansion Solution co-crystallisation and its applications The salt-co-crystal continuum in halogen-bonded systems Large horizontal displacements of benzene-benzene stacking interactions in co-crystals Simultaneous halogen and hydrogen bonding to carbonyl and thiocarbonylfunctionality Crystal chemistry of the isomeric N,N’-bis(pyridin-n-ylmethyl)-ethanediamides, n = 2, 3 or 4 Solute・solvent interactions mediated by main group element (lone-pair)・・・π(aryl) interactions

Electron Localization-Delocalization Matrices

Author : Chérif F. Matta
Publisher : Springer Nature
ISBN 13 : 3031514343
Total Pages : 235 pages
Book Rating : 4.0/5 (315 download)

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Book Synopsis Electron Localization-Delocalization Matrices by : Chérif F. Matta

Download or read book Electron Localization-Delocalization Matrices written by Chérif F. Matta and published by Springer Nature. This book was released on with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt:

A Matter of Density

Author : N. Sukumar
Publisher : John Wiley & Sons
ISBN 13 : 1118431723
Total Pages : 263 pages
Book Rating : 4.1/5 (184 download)

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Book Synopsis A Matter of Density by : N. Sukumar

Download or read book A Matter of Density written by N. Sukumar and published by John Wiley & Sons. This book was released on 2012-09-18 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: The origins and significance of electron density in the chemical, biological, and materials sciences Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functional theory, which has made possible, in recent years, the application of the mathematical theory of quantum physics to chemical and biological systems. With an equal emphasis on computational and philosophical questions, A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences addresses the foundations, analysis, and applications of this pivotal chemical concept. The first part of the book presents a coherent and logically connected treatment of the theoretical foundations of the electron density concept. Discussion includes the use of probabilities in statistical physics; the origins of quantum mechanics; the philosophical questions at the heart of quantum theory, like quantum entanglement; and methods for the experimental determination of electron density distributions. The remainder of the book deals with applications of the electron density concept in the chemical, biological, and materials sciences. Contributors offer insights on how a deep understanding of the origins of chemical reactivity can be gleaned from the concepts of density functional theory. Also discussed are the applications of electron density in molecular similarity analysis and electron density-derived molecular descriptors, such as electrostatic potentials and local ionization energies. This section concludes with some applications of modern density functional theory to surfaces and interfaces. An essential reference for students as well as quantum and computational chemists, physical chemists, and physicists, this book offers an unparalleled look at the development of the concept of electron density from its inception to its role in density functional theory, which led to the 1998 Nobel Prize in Chemistry.

Crystal Structure Analysis for Chemists and Biologists

Author : Jenny P. Glusker
Publisher : John Wiley & Sons
ISBN 13 : 9780471185437
Total Pages : 876 pages
Book Rating : 4.1/5 (854 download)

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Book Synopsis Crystal Structure Analysis for Chemists and Biologists by : Jenny P. Glusker

Download or read book Crystal Structure Analysis for Chemists and Biologists written by Jenny P. Glusker and published by John Wiley & Sons. This book was released on 1996-12-17 with total page 876 pages. Available in PDF, EPUB and Kindle. Book excerpt: Anhand verschiedener Beispiele zeigen die Autoren die Bedeutung der Kristallographie für Chemie und Biochemie auf und bieten somit eine gute Zusammenfassung der allgemeinen Prinzipien der Kristallstrukturanalyse. Zum einen sollen Interessierte, die diese Methode nicht selbst durchführen, in die Lage versetzt werden, deren Ergebnisse zu interpretieren. Zum anderen wird dem Leser deutlich gemacht, welche Bedeutung die ungeheure Datenmenge, die sich aus dieser Methode ergibt, einerseits für die Chemie sowie andererseits für die Biochemie hat. Das Buch ist verständlich geschrieben und mit zahlreichen Abbildungen versehen. Durch die Darstellung der Kristallstrukturanalyse im Vergleich zu anderen Methoden ist das Werk auch besonders für fortgeschrittene Studenten geeignet, die sich mit der Kristallographie vertraut machen wollen.

Encyclopedia of Aluminum and Its Alloys, Two-Volume Set (Print)

Author : George E. Totten
Publisher : CRC Press
ISBN 13 : 1351045628
Total Pages : 2957 pages
Book Rating : 4.3/5 (51 download)

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Book Synopsis Encyclopedia of Aluminum and Its Alloys, Two-Volume Set (Print) by : George E. Totten

Download or read book Encyclopedia of Aluminum and Its Alloys, Two-Volume Set (Print) written by George E. Totten and published by CRC Press. This book was released on 2018-12-07 with total page 2957 pages. Available in PDF, EPUB and Kindle. Book excerpt: This encyclopedia, written by authoritative experts under the guidance of an international panel of key researchers from academia, national laboratories, and industry, is a comprehensive reference covering all major aspects of metallurgical science and engineering of aluminum and its alloys. Topics covered include extractive metallurgy, powder metallurgy (including processing), physical metallurgy, production engineering, corrosion engineering, thermal processing (processes such as metalworking and welding, heat treatment, rolling, casting, hot and cold forming), surface engineering and structure such as crystallography and metallography.