Chemical Reactivity In Confined Systems

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Chemical Reactivity in Confined Systems

Pratim Kumar Chattaraj,Debdutta Chakraborty
Chemical Reactivity in Confined Systems Book PDF

Author : Pratim Kumar Chattaraj,Debdutta Chakraborty
Publisher : John Wiley & Sons
Page : 451 pages
File Size : 51,7 Mb
Release : 2021-08-13
Category : Science
ISBN : 9781119683230

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Chemical Reactivity in Confined Systems by Pratim Kumar Chattaraj,Debdutta Chakraborty Pdf

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

Savas Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo
Chemical Reactivity Book PDF

Author : Savas Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo
Publisher : Elsevier
Page : 606 pages
File Size : 53,6 Mb
Release : 2023-05-26
Category : Science
ISBN : 9780323902571

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Chemical Reactivity by Savas Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo Pdf

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 the latest developments in theoretical chemistry and its application for the assessment of chemical processes. Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM. Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. Provides readers with the key information needed to gain a good overview of contemporary chemical reactivity studies and a clear understanding of the theory behind state-of-the-art methods in the field Highlights advances in the computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry Provides comprehensive coverage by consolidating the knowledge of many well-known researchers in the field from around the world

Chemical Reactivity in Confined Systems

Pratim Kumar Chattaraj,Debdutta Chakraborty
Chemical Reactivity in Confined Systems Book PDF

Author : Pratim Kumar Chattaraj,Debdutta Chakraborty
Publisher : John Wiley & Sons
Page : 451 pages
File Size : 46,5 Mb
Release : 2021-08-23
Category : Science
ISBN : 9781119684022

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Chemical Reactivity in Confined Systems by Pratim Kumar Chattaraj,Debdutta Chakraborty Pdf

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 Theory

Pratim Kumar Chattaraj
Chemical Reactivity Theory Book PDF

Author : Pratim Kumar Chattaraj
Publisher : CRC Press
Page : 612 pages
File Size : 48,7 Mb
Release : 2009-02-23
Category : Science
ISBN : 9781420065442

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Chemical Reactivity Theory by Pratim Kumar Chattaraj Pdf

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 written by 65 eminent scientists from 13 diffe

Solvent Effects and Chemical Reactivity

Orlando Tapia,Juan Bertrán
Solvent Effects and Chemical Reactivity Book PDF

Author : Orlando Tapia,Juan Bertrán
Publisher : Springer Science & Business Media
Page : 396 pages
File Size : 54,7 Mb
Release : 2003-07-31
Category : Science
ISBN : 1402004176

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Solvent Effects and Chemical Reactivity by Orlando Tapia,Juan Bertrán Pdf

This book presents an up-to-date view of theories, practical methods and applications of solvent effects and chemical reactivity in condensed phases. Subjects treated include continuum solvation models, the theoretical basis for the treatment of solvent effects in density functional theory, Monte Carlo simulations of chemical reactions in solution, DFT molecular dynamics simulations, crossing the transition state in solution, valence bond multi-state approach to chemical reactions in solution, quantum theory of solvent effects and chemical reactions. The approaches taken as well as the resulting findings are discussed in detail, thus covering a large part of the methodology currently used in this field. Audience: This volume will be useful to graduate students in chemistry, physical chemistry and biochemistry, to research workers with a background in quantum chemistry and quantum mechanics, to pure and applied quantum chemists, and to industrial molecular modellers.

Molecular Electrostatic Potentials

J.S. Murray,K. Sen
Molecular Electrostatic Potentials Book PDF

Author : J.S. Murray,K. Sen
Publisher : Elsevier
Page : 681 pages
File Size : 45,5 Mb
Release : 1996-11-22
Category : Science
ISBN : 9780080536859

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Molecular Electrostatic Potentials by J.S. Murray,K. Sen Pdf

Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons. This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.

Chemical Reactivity

Savas Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo
Chemical Reactivity Book PDF

Author : Savas Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo
Publisher : Elsevier
Page : 502 pages
File Size : 42,9 Mb
Release : 2023-05-15
Category : Science
ISBN : 9780323906289

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Chemical Reactivity by Savas Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo Pdf

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. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work. Compiles a broad range of contemporary methods and approaches for reactivity and structure prediction Highlights the application of chemical reactivity strategies for the investigation of such areas as aromaticity, halogen bonds, and electronic materials Includes discussion of computational tools for exploring molecular spaces from different angles, including interaction energies, quantum similarity, and electron density

Chemical Reactivity

Savaş Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo
Chemical Reactivity Book PDF

Author : Savaş Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo
Publisher : Elsevier
Page : 608 pages
File Size : 51,6 Mb
Release : 2023-05-15
Category : Science
ISBN : 9780323906128

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Chemical Reactivity by Savaş Kaya,Laszlo von Szentpaly,Goncagul Serdaroglu,Lei Guo Pdf

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 the latest developments in theoretical chemistry and its application for the assessment of chemical processes.Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. Provides readers with the key information needed to gain a good overview of contemporary chemical reactivity studies and a clear understanding of the theory behind state-of-the-art methods in the field Highlights advances in the computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry Provides comprehensive coverage by consolidating the knowledge of many well-known researchers in the field from around the world

Metal Oxide Nanoparticles, 2 Volume Set

Oliver Diwald,Thomas Berger
Metal Oxide Nanoparticles 2 Volume Set Book PDF

Author : Oliver Diwald,Thomas Berger
Publisher : John Wiley & Sons
Page : 903 pages
File Size : 50,7 Mb
Release : 2021-09-14
Category : Technology & Engineering
ISBN : 9781119436744

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Metal Oxide Nanoparticles, 2 Volume Set by Oliver Diwald,Thomas Berger Pdf

Metal Oxide Nanoparticles A complete nanoparticle resource for chemists and industry professionals Metal oxide nanoparticles are integral to a wide range of natural and technological processes—from mineral transformation to electronics. Additionally, the fields of engineering, electronics, energy technology, and electronics all utilize metal oxide nanoparticle powders. Metal Oxide Nanoparticles: Formation, Functional Properties, and Interfaces presents readers with the most relevant synthesis and formulation approaches for using metal oxide nanoparticles as functional materials. It covers common processing routes and the assessment of physical and chemical particle properties through comprehensive and complementary characterization methods. This book will serve as an introduction to nanoparticle formulation, their interface chemistry and functional properties at the nanoscale. It will also act as an in-depth resource, sharing detailed information on advanced approaches to the physical, chemical, surface, and interface characterization of metal oxide nanoparticle powders and dispersions. Addresses the application of metal oxide nanoparticles and its economic impact Examines particle synthesis, including the principles of selected bottom-up strategies Explores nanoparticle formulation—a selection of processing and application routes Discusses the significance of particle surfaces and interfaces on structure formation, stability and functional materials properties Covers metal oxide nanoparticle characterization at different length scales With this valuable resource, academic researchers, industrial chemists, and PhD students can all gain insight into the synthesis, properties, and applications of metal oxide nanoparticles.

Chemical Kinetics

Luis G Arnaut,Sebastiao Jose Formosinho,Hugh Burrows
Chemical Kinetics Book PDF

Author : Luis G Arnaut,Sebastiao Jose Formosinho,Hugh Burrows
Publisher : Elsevier
Page : 562 pages
File Size : 40,6 Mb
Release : 2006-12-21
Category : Science
ISBN : 0080469345

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Chemical Kinetics by Luis G Arnaut,Sebastiao Jose Formosinho,Hugh Burrows Pdf

Chemical Kinetics bridges the gap between beginner and specialist with a path that leads the reader from the phenomenological approach to the rates of chemical reactions to the state-of-the-art calculation of the rate constants of the most prevalent reactions: atom transfers, catalysis, proton transfers, substitution reactions, energy transfers and electron transfers. For the beginner provides the basics: the simplest concepts, the fundamental experiments, and the underlying theories. For the specialist shows where sophisticated experimental and theoretical methods combine to offer a panorama of time-dependent molecular phenomena connected by a new rational. Chemical Kinetics goes far beyond the qualitative description: with the guidance of theory, the path becomes a reaction path that can actually be inspected and calculated. But Chemical Kinetics is more about structure and reactivity than numbers and calculations. A great emphasis in the clarity of the concepts is achieved by illustrating all the theories and mechanisms with recent examples, some of them described with sufficient detail and simplicity to be used in general chemistry and lab courses. * Looking at atoms and molecules, and how molecular structures change with time. * Providing practical examples and detailed theoretical calculations * Of special interest to Industrial Chemistry and Biochemistry

Water in Biological and Chemical Processes

Biman Bagchi
Water in Biological and Chemical Processes Book PDF

Author : Biman Bagchi
Publisher : Cambridge University Press
Page : 383 pages
File Size : 54,7 Mb
Release : 2013-11-14
Category : Medical
ISBN : 9781107037298

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Water in Biological and Chemical Processes by Biman Bagchi Pdf

A unified overview of the dynamical properties of water and its unique and diverse role in biological and chemical processes.

Chemistry of Silica and Zeolite-Based Materials

Abderrazzak Douhal,Masakazu Anpo
Chemistry of Silica and Zeolite Based Materials Book PDF

Author : Abderrazzak Douhal,Masakazu Anpo
Publisher : Elsevier
Page : 464 pages
File Size : 41,7 Mb
Release : 2019-07-04
Category : Science
ISBN : 9780128178140

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Chemistry of Silica and Zeolite-Based Materials by Abderrazzak Douhal,Masakazu Anpo Pdf

Chemistry of Silica and Zeolite-Based Materials covers a wide range of topics related to silica-based materials from design and synthesis to applications in different fields of science and technology. Since silica is transparent and inert to the light, it is a very attractive host material for constructing artificial photosynthesis systems. As an earth-abundant oxide, silica is an ideal and basic material for application of various oxides, and the science and technology of silica-based materials are fundamentally important for understanding other oxide-based materials. The book examines nanosolvation and confined molecules in silica hosts, catalysis and photocatalysis, photonics, photosensors, photovoltaics, energy, environmental sciences, drug delivery, and health. Written by a highly experienced and internationally renowned team from around the world, Chemistry of Silica and Zeolite-Based Materials is ideal for chemists, materials scientists, chemical engineers, physicists, biologists, biomedical sciences, environmental scientists, toxicologists, and pharma scientists. --- "The enormous versatility of silica for building a large variety of materials with unique properties has been very well illustrated in this book.... The reader will be exposed to numerous potential applications of these materials – from photocatalytic, optical and electronic applications, to chemical reactivity in confined spaces and biological applications. This book is of clear interest not only to PhD students and postdocs, but also to researchers in this field seeking an understanding of the possible applications of meso and microporous silica-derived materials." - Professor Avelino Corma, Institute of Chemical Technology (ITQ-CSIC) and Polytechnical University of Valencia, Spain Discusses the most important advances in various fields using silica materials, including nanosolvation and confined molecules in silica hosts, catalysis and photocatalysis, and other topics Written by a global team of experts from a variety of science and technology disciplines Ideal resource for chemists, materials scientists, and chemical engineers working with oxide-based materials

Prudent Practices in the Laboratory

National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Prudent Practices in the Laboratory: An Update
Prudent Practices in the Laboratory Book PDF

Author : National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Prudent Practices in the Laboratory: An Update
Publisher : National Academies Press
Page : 360 pages
File Size : 45,6 Mb
Release : 2011-03-25
Category : Science
ISBN : 9780309211581

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Prudent Practices in the Laboratory by National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Prudent Practices in the Laboratory: An Update Pdf

Prudent Practices in the Laboratory-the book that has served for decades as the standard for chemical laboratory safety practice-now features updates and new topics. This revised edition has an expanded chapter on chemical management and delves into new areas, such as nanotechnology, laboratory security, and emergency planning. Developed by experts from academia and industry, with specialties in such areas as chemical sciences, pollution prevention, and laboratory safety, Prudent Practices in the Laboratory provides guidance on planning procedures for the handling, storage, and disposal of chemicals. The book offers prudent practices designed to promote safety and includes practical information on assessing hazards, managing chemicals, disposing of wastes, and more. Prudent Practices in the Laboratory will continue to serve as the leading source of chemical safety guidelines for people working with laboratory chemicals: research chemists, technicians, safety officers, educators, and students.

Molecular Encapsulation

Udo H. Brinker,Jean-Luc Mieusset
Molecular Encapsulation Book PDF

Author : Udo H. Brinker,Jean-Luc Mieusset
Publisher : John Wiley & Sons
Page : 477 pages
File Size : 54,9 Mb
Release : 2011-07-07
Category : Science
ISBN : 9781119957102

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Molecular Encapsulation by Udo H. Brinker,Jean-Luc Mieusset Pdf

The inclusion of small guest molecules within suitable host compounds results in constrained systems that imbue novel properties upon the incarcerated organic substrates. Supramolecular tactics are becoming widely employed and this treatise spotlights them. Often, the impact of encapsulation on product formation is substantial. The use of constrained systems offers the means to steer reactions along desired pathways. A broad overview of various supramolecular approaches aimed to manipulate chemical reactions are featured. The following topics are covered in detail: - general concepts governing the assembly of the substrate with the reaction vessel - preparation of molecular reactors - stabilization of reactive intermediates - reactions in water, in organic solvents, and in the solid state - photochemical reactions - reactions with unusual regioselectivity Molecular Encapsulation: Organic Reactions in Constrained Systems is an essential guide to the art of changing the outcome and the selectivity of a chemical reaction using nano-sized reaction vessels. It will find a place on the bookshelves of students and researchers working in the areas of supramolecular chemistry, nanotechnology, organic and pharmaceutical chemistry, and materials science as well.

Structure and Dynamics of Confined Polymers

John J. Kasianowicz,M. Kellermayer,D DEAMER
Structure and Dynamics of Confined Polymers Book PDF

Author : John J. Kasianowicz,M. Kellermayer,D DEAMER
Publisher : Springer Science & Business Media
Page : 46 pages
File Size : 40,8 Mb
Release : 2002-07-31
Category : Science
ISBN : 1402006977

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Structure and Dynamics of Confined Polymers by John J. Kasianowicz,M. Kellermayer,D DEAMER Pdf

Polymers are essential to biology because they can have enough stable degrees of freedom to store the molecular code of heredity and to express the sequences needed to manufacture new molecules. Through these they perform or control virtually every function in life. Although some biopolymers are created and spend their entire career in the relatively large free space inside cells or organelles, many biopolymers must migrate through a narrow passageway to get to their targeted destination. This suggests the questions: How does confining a polymer affect its behavior and function? What does that tell us about the interactions between the monomers that comprise the polymer and the molecules that confine it? Can we design and build devices that mimic the functions of these nanoscale systems? The NATO Advanced Research Workshop brought together for four days in Bikal, Hungary over forty experts in experimental and theoretical biophysics, molecular biology, biophysical chemistry, and biochemistry interested in these questions. Their papers collected in this book provide insight on biological processes involving confinement and form a basis for new biotechnological applications using polymers. In his paper Edmund DiMarzio asks: What is so special about polymers? Why are polymers so prevalent in living things? The chemist says the reason is that a protein made of N amino acids can have any of 20 different kinds at each position along the chain, resulting in 20 N different polymers, and that the complexity of life lies in this variety.