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Chemical Reactivity in Confined Systems

Theory, Modelling and Applications
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Book Hero Magic crafted this summary to help describe this book. While it's new and still learning, it may not be perfect - your feedback is welcome! Summary
Chemical Reactivity in Confined Systems: Theory and Applications offers a comprehensive theoretical framework for understanding molecular behaviour within confined spaces. Featuring cutting-edge computational methods, the book elucidates how encapsulation influences the reactivity of atoms and molecules with real-world examples spanning host-guest systems such as cucurbit[n]uril, clathrate hydrates, metal organic frameworks, zeolites, and carbon nanotubes. Readers gain insight into global reactivity descriptors, Fukui functions, spin and temperature dependent reactivity, population analysis, and solvent effects, preparing them to perform advanced calculations on confined quantum systems.
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Format: Hardback
$40699
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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.

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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

Collections

Education & Reference Engineering, Technology & Agriculture Non-Fiction

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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