Chemical Reactivity in Confined Systems

An insightful analysisof confined chemical systems for theoretical and experimental scientists Chemical Reactivity in Confined Systems: Theory and Applicationspresentsa theoretical basis for the molecular phenomena observed in confined spaces. The bookhighlightsstate-of-the-arttheoretical and computational approaches,with a focus on obtaining physically relevant clarification of the subjectto enable the reader to build an appreciation of underlying chemical principles. The book includesreal-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation.Chapters includediscussions onrecent developments related to several host-guest systems, includingcucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes,andcarbon nanotubes.Readers willlearn how tocarry out new calculations to understand the physicochemical behavior of confined quantum systems. Topics covered include: A thorough introduction toglobal reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration ofthe Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion ofspin dependent reactivity and temperature dependent reactivity Concise treatmentsofpopulation analysis, reaction force, electron localization functions,and the solvent effect on reactivity Perfect foracademic researchers and graduate students in theoretical and computationalchemistryand confined chemical systems,Chemical Reactivity in Confined Systems: Theory and Applicationswill also earn a place in the libraries ofprofessionals working in the areas of catalysis, supramolecular chemistry, and porous materials.