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Zusatztext ?it will be a useful addition to the libraries of both experimental and theoretical practitioners of DFT methods.-John C. Hackett! Virginia Commonwealth University! Journal of the American Chemical Society! Vol. 132 Issue 21-24! 2010 Informationen zum Autor Pratim Kumar Chattaraj Klappentext In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 different countries, Chemical Reactivity Theory: A Density Functional View represents the true collaborative spirit and excitement of purpose engendered by the study and use of DFT. This work instructs readers on how concepts from DFT can be used to describe, understand, and predict chemical reactivity. Prior knowledge is not required as early chapters, written by the field's original pioneers, cover basic ground-state DFT and its extensions to time-dependent systems, excited states, and spin-polarized molecules. While the text is accessible to senior undergraduate or beginning graduate students, experienced researchers are certain to find interesting new insights in the perspectives presented by these seasoned experts. This remarkable one-of-a-kind resource-Provides authoritative accounts on aspects of the theory of chemical reactivityDescribes various global reactivity descriptors, such as electronegativity, hardness, and electrophilicityIntroduces and analyzes the usefulness of local reactivity descriptors such as Fukui, shape, and electron localization functionsOffers an in-depth analysis of how chemical reactivity changes during different physicochemical processes or in the presence of external perturbationsThe book covers a gamut of related topics such as methods for determining atoms-in-molecules, population analysis, electrostatic potential, molecular quantum similarity, aromaticity, and biological activity. It also discusses the role of reactivity concepts in industrial and other practical applications. Whether you are searching for new products or new research projects, this is the ultimate guide for understanding chemical reactivity. Zusammenfassung Introduces various aspects of density functional theory (DFT) and their connections to chemical reactivity theory. This work examines bonding, interactions, reactivity, dynamics, toxicity and aromaticity as well as fundamental aspects of DFT. It reviews key global and local reactivity descriptors and their variations under different perturbations. Inhaltsverzeichnis How I Came about Working on Conceptual DFT. Chemical Reactivity Concepts in Density Functional Theory. Quantum Chemistry of Bonding and Interactions. Concepts in Electron Density. Atoms and Molecules: A Momentum Space Perspective. Time-Dependent Density Functional Theory of Many-Electron Systems. Exchange-Correlation Potential of Kohn-Sham Theory; A Physical Perspective. Time-Dependent Density Functional Theory from a Bohmian Perspective. Time-Independent Theories for a Single Excited State. Spin-Polarized Density Functional Theory: Chemical Reactivity. The Hardness of Closed Systems. Fukui Function and Local Softness as Reactivity Descriptors. Electrophilicity. Application of Density Functional Theory (DFT) in Organometallic Complexes: A Case Study of Cp2M Fragment (M = Ti, Zr) in C-C Coupling and Decoupling Reactions. Atoms in Molecules and Population Analysis. Molecular Quantum Similarity. The Electrostatic Potential as a Guide to Molecular Interactive Behavior. The Fukui Function. The Shape Function. An Introduction to the Electron Localization Function, ELF. The Reaction Force: A Rigorously- Defined Approach to Analyse Chemical and Physical Process. Characterization of Changes in Chemi...
