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Chemical Reactivity in Confined Systems
Theory, Modelling and Applications
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Chemical Reactivity in Confined Systems
$39499
Unit price
/
Unavailable
Book Hero Magic created this recommendation. While it's new and still learning, it may not be perfect - your feedback is welcome! IS THIS YOUR NEXT READ?
Ideal for academic researchers and graduate students specialising in theoretical and computational chemistry, as well as professionals focusing on catalysis, supramolecular chemistry, and porous materials.
Book Hero Magic formatted this description to make it easier to read. While it's new and
still learning, it may not be perfect - your
feedback is welcome!
Description
An insightful analysis of confined chemical systems for theoretical and experimental scientists
Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles.
The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behaviour of confined quantum systems.
Topics covered include:
- A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity
- An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory
- A practical discussion of spin dependent reactivity and temperature dependent reactivity
- Concise treatments of population analysis, reaction force, electron localisation functions, and the solvent effect on reactivity
Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.
Book Details
INFORMATION
ISBN: 9781119684022
Publisher: John Wiley & Sons Inc
Format: Hardback
Date Published: 09 September 2021
Country: United States
Imprint: John Wiley & Sons Inc
Contributors:
- Edited by Pratim Kumar Chattaraj
- Edited by Debdutta Chakraborty
Audience: Professional and scholarly
DIMENSIONS
Spine width: 28.0mm
Width: 170.0mm
Height: 244.0mm
Weight: 1106g
Pages: 448
About the Author
Pratim Kumar Chattaraj is an Institute Chair Professor, Department of Chemistry, Indian Institute of Technology Kharagpur, India and a J.C. Bose National Fellow. His research focuses on density functional theory, ab-initio calculations, nonlinear dynamics and aromaticity in metal clusters.
Debdutta Chakraborty is a Research Associate in the Department of Chemistry at Katholieke Universiteit Leuven, Belgium. His research focus is on computational quantum chemistry, direct dynamics simulations, atmospheric chemistry and quantum trajectories.
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