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Chemical Reactivity in Confined Systems
Theory, Modelling and Applications

Pratim Kumar Chattaraj (Edited by), Debdutta Chakraborty (Edited by)

9781119684022, Wiley

Hardback, published 9 September 2021

448 pages
24.4 x 17 x 2.8 cm, 1.106 kg

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. 

Preface xv
List of Contributors xvii

1 Effect of Confinement on the Translation-Rotation Motion of Molecules: The Inelastic Neutron Scattering Selection Rule 1
L. William Poirier

2 Pressure-Induced Phase Transitions 25
Wojciech Grochala

3 Conceptual DFT and Confinement 49
Paul Geerlings, David J.Tozer, and Frank De Proft

4 Electronic Structure of Systems Confined by Several Spatial Restrictions 69
Juan-José García-Miranda, Jorge Garza, Ilich A. Ibarra, Ana Martínez, Michael-Adán Martínez-Sánchez, Marcos Rivera-Almazo, and Rubicelia Vargas

5 Unveiling the Mysterious Mechanisms of Chemical Reactions 81
Soledad Gutiérrez-Oliva, Silvia Díaz, and Alejandro Toro-Labbé

6 A Perspective on the So-Called Dual Descriptor 99
F. Guégan, L. Merzoud, H. Chermette, and C. Morell

7 Molecular Electrostatic Potentials: Significance and Applications 113
Peter Politzer and Jane S. Murray

8 Chemical Reactivity Within the Spin-Polarized Framework of Density Functional Theory 135
E. Chamorro and P.Pérez

9 Chemical Binding and Reactivity Parameters: A Unified Coarse Grained Density Functional View 167
Swapan K. Ghosh

10 Softness Kernel and Nonlinear Electronic Responses 179
Patrick Senet

11 Conceptual Density Functional Theory in the Grand Canonical Ensemble 191
José L. Gázquez, Marco Franco-Pérez, Paul W. Ayers, and Alberto Vela

12 Effect of Confinement on the Optical Response Properties of Molecules 213
Wojciech Bartkowiak, Marta Choluj, and Justyna Kozlowska

13 A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules 225
Dongbo Zhao, Meng Li, Xin He, Bin Wang, Chunying Rong, Pratim K. Chattaraj, and Shubin Liu

14 Confinement Induced Chemical Bonding: Case of Noble Gases 239
Sudip Pan, Gabriel Merino, and Lili Zhao

15 Effect of Both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties 263
Mahesh Kumar Ravva, Ravinder Pawar, Shyam Vinod Kumar Panneer, Venkata Surya Kumar Choutipalli, and Venkatesan Subramanian

16 Effect of Confinement on Gas Storage Potential and Catalytic Activity 273
Debdutta Chakraborty, Sukanta Mondal, Ranjita Das, and Pratim Kumar Chattaraj

17 Engineering the Confined Space of MOFs for Heterogeneous Catalysis of Organic Transformations 293
Tapan K. Pal, Dinesh De, and Parimal K. Bharadwaj

18 Controlling Excited State Chemistry of Organic Molecules in Water Through Incarceration 335
V. Ramamurthy

19 Effect of Confinement on the Physicochemical Properties of Chromophoric Dyes/Drugs with Cucurbit[n]uril: Prospective Applications 371
J. Mohanty, N. Barooah, and A.C. Bhasikuttan

20 Box-Shaped Hosts: Evaluation of the Interaction Nature and Host Characteristics of ExBox Derivatives in Host-Guest Complexes from Computational Methods 395
Giovanni F. Caramori and Alvaro Muñoz-Castro

Acknowledgments 410
References 411
Index 417

Subject Areas: Chemistry [PN]
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