Название: Chemical Reactivity in Confined Systems: Theory, Modelling and Applications
Автор: Edited by Pratim Kumar Chattaraj, Debdutta Chakraborty
Издательство: John Wiley & Sons
Год: 2021
Страниц: 423
Размер: 48.79 МБ
Формат: PDF
Язык: English

Chemical Reactivity in Confined Systems: Theory, Modelling 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 behavior 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 localization 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, Modelling and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.



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