Chemical Reactivity In Confined Systems

Author: Pratim Kumar Chattaraj
Editor: John Wiley & Sons
ISBN: 1119683238
File Size: 70,50 MB
Format: PDF, Mobi
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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 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 and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.
Chemical Reactivity in Confined Systems
Language: en
Pages: 448
Authors: Pratim Kumar Chattaraj, Debdutta Chakraborty
Categories: Science
Type: BOOK - Published: 2021-08-13 - Publisher: John Wiley & Sons

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
Chemical Reactivity in Confined Systems
Language: en
Pages: 448
Authors: Pratim Kumar Chattaraj, Debdutta Chakraborty
Categories: Science
Type: BOOK - Published: 2021-08-23 - Publisher: John Wiley & Sons

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
Chemical Reactivity
Language: en
Pages: 595
Authors: Savas Kaya, Laszlo von Szentpaly, Goncagul Serdaroglu, Lei Guo
Categories: Science
Type: BOOK - Published: 2021-08-15 - Publisher: Elsevier

The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present
Chemical Reactivity Theory
Language: en
Pages: 610
Authors: Pratim Kumar Chattaraj
Categories: Science
Type: BOOK - Published: 2009-02-23 - Publisher: CRC Press

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters
Transport and Reactivity of Solutions in Confined Hydrosystems
Language: en
Pages: 268
Authors: Lionel Mercury, Niels Tas, Michael Zilberbrand
Categories: Science
Type: BOOK - Published: 2013-11-12 - Publisher: Springer

The present work reflects a multi-disciplinary effort to address the topic of confined hydrosystems developed with a cross-fertilization panel of physics, chemists, biologists, soil and earth scientists. Confined hydrosystems include all situations in natural settings wherein the extent of the liquid phase is limited so that the solid-liquid and/or liquid-air