Chemical Reactivity in Confined Systems


Theory, Modelling and Applications

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ISBN: 9781119684022 Category:

<p><b>An insightful analysis&nbsp;of confined chemical systems for theoretical and experimental scientists&nbsp;&nbsp;</b></p> <p><i>Chemical Reactivity in Confined Systems: Theory and Applications</i>&nbsp;presents&nbsp;a theoretical basis for the molecular phenomena observed in confined spaces. The book&nbsp;highlights&nbsp;state-of-the-art&nbsp;theoretical and computational approaches,&nbsp;with a focus on obtaining physically relevant clarification of the subject&nbsp;to enable the reader to build an appreciation of underlying chemical principles.&nbsp;</p> <p>The book includes&nbsp;real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation.&nbsp;Chapters include&nbsp;discussions on&nbsp;recent developments related to several host-guest systems, including&nbsp;cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes,&nbsp;and&nbsp;carbon nanotubes.&nbsp;Readers will&nbsp;learn how to&nbsp;carry out new calculations to understand the physicochemical behavior of confined quantum systems.&nbsp;&nbsp;</p> <p>Topics covered include:&nbsp;</p> <ul> <li>A thorough introduction to&nbsp;global reactivity descriptors, including electronegativity, hardness, and electrophilicity&nbsp;</li> <li>An exploration of&nbsp;the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory&nbsp;</li> <li>A practical discussion of&nbsp;spin dependent reactivity and temperature dependent reactivity&nbsp;</li> <li>Concise treatments&nbsp;of&nbsp;population analysis, reaction force, electron localization functions,&nbsp;and the solvent effect on reactivity&nbsp;</li> </ul> <p>Perfect for&nbsp;academic researchers and graduate students in theoretical and computational&nbsp;chemistry&nbsp;and confined chemical systems,&nbsp;<i>Chemical Reactivity in Confined Systems: Theory and Applications</i>&nbsp;will also earn a place in the libraries of&nbsp;professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.&nbsp;</p>