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http://localhost:8080/xmlui/handle/123456789/648| Title: | Chemical Reactivity Theory: |
| Other Titles: | A density functional view |
| Authors: | Chattaraj, Pratim Kumar. Editor |
| Keywords: | Density functionals Electron distribution Chemical reaction, Conditions and laws of. I. Title |
| Issue Date: | 2009 |
| Publisher: | CRC Press |
| Abstract: | hemical reactions take place due to the redistribution of electron density among the reacting partners. Focusing on changes in electron density, which accompany the breaking and forming of chemical bonds, instead of the changes in the wave function accompanying them, allows us to use the ‘‘classical’’ three-dimensional language. Conceptual density functional theory (DFT) quantifies the possible responses of the system to various changes in density. Popular concepts like electronegativity, hardness, and electrophilicity, which explain a large number of diverse types of reactions in a systematic fashion, are grounded in conceptual DFT. |
| Description: | The aim of this book is to introduce various aspects of DFT and their connections to a chemical reactivity theory at a broadly accessible level. To this end, 34 chapters have been written by 65 eminent scientists from 13 different countries. Although the book is designed for readers with little or no prior knowledge of the subject, the breadth of the book and the expertise of the authors ensure that even experienced scientists will benefit from its contents. The book comprises chapters on bonding, interactions, reactivity, dynamics, toxicity, and aromaticity as well as fundamental aspects of DFT. Several chapters are minireviews of the key global and local reactivity descriptors and their variations under different perturbations. |
| URI: | http://localhost:8080/xmlui/handle/123456789/648 |
| ISBN: | 978-1-4200-6543-5 |
| Appears in Collections: | Chemistry |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Chemical reactivity theory a density functional view (Pratim Kumar Chattaraj) (z-lib.org).pdf | 7.16 MB | Adobe PDF | View/Open |
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