Chattaraj P.K., Chakraborty D. (eds.) Chemical Reactivity in Confined Systems: Theory, Modelling and Applications

Wiley, 2021. — 1264 p. — ISBN 9781119683230.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. 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.Effect of Confinement on the Translation‐Rotation Motion of Molecules: The Inelastic Neutron Scattering Selection Rule
Pressure‐Induced Phase Transitions
Conceptual DFT and Confinement
Electronic Structure of Systems Confined by Several Spatial Restrictions
Unveiling the Mysterious Mechanisms of Chemical Reactions
A Perspective on the So‐Called Dual Descriptor
Molecular Electrostatic Potentials: Significance and Applications
Chemical Reactivity Within the Spin‐Polarized Framework of Density Functional Theory
Chemical Binding and Reactivity Parameters: A Unified Coarse Grained Density Functional View
Softness Kernel and Nonlinear Electronic Responses
Conceptual Density Functional Theory in the Grand Canonical Ensemble
Effect of Confinement on the Optical Response Properties of Molecules
A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules
Confinement Induced Chemical Bonding: Case of Noble Gases
Effect of Both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties
Effect of Confinement on Gas Storage Potential and Catalytic Activity
Engineering the Confined Space of MOFs for Heterogeneous Catalysis of Organic Transformations
Controlling Excited State Chemistry of Organic Molecules in Water Through Incarceration
Effect of Confinement on the Physicochemical Properties of Chromophoric Dyes/Drugs with Cucurbit[n]uril: Prospective Applications
Box‐Shaped Hosts: Evaluation of the Interaction Nature and Host Characteristics of ExBox Derivatives in Host‐Guest Complexes from Computational Methods