Chemical Reactivity Theory: A Density Functional View

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Pratim Kumar Chattaraj Pratim Kumar Chattaraj (Indian Institute of Technology Kharagpur Kharagpur, India)

Chemical Reactivity Theory

A Density Functional View

Pratim Kumar Chattaraj, Pratim Kumar Chattaraj (Indian Institute of Technology Kharagpur Kharagpur, India), Jane S. Murray (University Of New Orleans, USA) , Peter Politzer (Cleveland State University, Ohio, USA)

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English

CRC Press
30 June 2020

Chemical physics; Physical chemistry; Industrial chemistry

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 reactivity

Describes various global reactivity descriptors, such as electronegativity, hardness, and electrophilicity

Introduces and analyzes the usefulness of local reactivity descriptors such as Fukui, shape, and electron localization functions

Offers an in-depth analysis of how chemical reactivity changes during different physicochemical processes or in the presence of external perturbations

The 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.

Contributions by: Jane S. Murray (University Of New Orleans USA), Peter Politzer (Cleveland State University, Ohio, USA), Weitao Yang (Duke University, Durham, North Carolina, USA)
Edited by: Pratim Kumar Chattaraj, Pratim Kumar Chattaraj (Indian Institute of Technology Kharagpur Kharagpur, India)
Imprint: CRC Press
Country of Publication: United Kingdom
Dimensions: Height: 234mm, Width: 156mm,
Weight: 1.130kg
ISBN: 9780367577360
ISBN 10: 0367577364
Pages: 610
Publication Date: 30 June 2020
Audience: College/higher education , Primary , Further / Higher Education
Format: Paperback
Publisher's Status: Active

Pratim Kumar Chattaraj

Reviews for Chemical Reactivity Theory: A Density Functional View

…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