Science

Chemical Bonding from Electron Densities

Author: Carlo Gatti

Publisher: de Gruyter

ISBN:

Category: Science

Page: 320

View: 306

A fundamental knowledge of chemical bonding, affecting structures and reactivity, has been essential for the development of chemistry. Providing a progressive insight into the interaction of atoms and molecules the authors, all renowned experts in the field, enable a deeper comprehension of the chemical bonding features and energies from observables based on electron densities.
Science

Electron Density and Chemical Bonding II

Author: Dietmar Stalke

Publisher: Springer

ISBN:

Category: Science

Page: 290

View: 278

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.
Science

Electron Density and Chemical Bonding I

Author: Dietmar Stalke

Publisher: Springer

ISBN:

Category: Science

Page: 212

View: 953

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.
Science

Chemical Bonding and Molecular Geometry

Author: Ronald James Gillespie

Publisher: Oxford University Press on Demand

ISBN:

Category: Science

Page: 268

View: 452

Ideal for undergraduate and first-year graduate courses in chemical bonding, Chemical Bonding and Molecular Geometry: From Lewis to Electron Densities can also be used in inorganic chemistry courses. Authored by Ronald Gillespie, a world-class chemist and expert on chemical bonding, and Paul Popelier of the University of Manchester Institute of Science and Technology, this text provides students with a comprehensive and detailed introduction to the principal models and theories of chemical bonding and geometry. It also serves as a useful resource and an up-to-date introduction to modern developments in the field for instructors teaching chemical bonding at any level. Features: * Shows students how the concept of the chemical bond has developed from its earliest days, through Lewis's brilliant concept of the electron pair bond and up to the present day * Presents a novel, non-traditional approach that emphasizes the importance of the Pauli principle as a basis for understanding bonding * Begins with the fundamental classical concepts and proceeds through orbital models to recent ideas based on the analysis of electron densities, which help to clarify and emphasize many of the limitations of earlier models * Provides a thorough and up-to-date treatment of the well-known valence-shell electron pair (VSEPR) model (which was first formulated and developed by author Ronald Gillespie) and the more recent ligand close-packing (LCP) model * Presents a unique pictorial and nonmathematical discussion of the analysis of electron density distributions using the atoms in molecules (AIM) theory * Emphasizes the relationships between these various models, giving examples of their uses, limitations, and comparative advantages and disadvantages
Science

Electron Density and Bonding in Crystals

Author: V.G Tsirelson

Publisher: CRC Press

ISBN:

Category: Science

Page: 532

View: 962

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.
Science

Electron Distributions and the Chemical Bond

Author: Philip Coppens

Publisher: Springer Science & Business Media

ISBN:

Category: Science

Page: 479

View: 148

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.
Science

Modern Charge-Density Analysis

Author: Carlo Gatti

Publisher: Springer Science & Business Media

ISBN:

Category: Science

Page: 783

View: 859

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.
Science

Chemical Bonds

Author: Harry B Gray

Publisher: University Science Books

ISBN:

Category: Science

Page: 232

View: 727

This profusely illustrated book, by a world-renowned chemist and award-winning chemistry teacher, provides science students with an introduction to atomic and molecular structure and bonding. (This is a reprint of a book first published by Benjamin/Cummings, 1973.)
Science

Electron Density and Bonding in Crystals

Author: V.G Tsirelson

Publisher: CRC Press

ISBN:

Category: Science

Page: 532

View: 854

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.