Chemical Reactivity Under Confinement
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Chemical Reactivity In Confined Systems
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Author : Pratim Kumar Chattaraj
language : en
Publisher: John Wiley & Sons
Release Date : 2021-08-13
Chemical Reactivity In Confined Systems written by Pratim Kumar Chattaraj and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-08-13 with Science categories.
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.
Reactivity In Confined Spaces
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Author : Gareth O. Lloyd
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-08-25
Reactivity In Confined Spaces written by Gareth O. Lloyd and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-08-25 with Science categories.
This title combines classical host: guest chemistry with catalysis, reactivity and modern supramolecular chemistry
Chemical Reactivity Under Confinement
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Author : Steven Huss
language : en
Publisher:
Release Date : 2023
Chemical Reactivity Under Confinement written by Steven Huss and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023 with categories.
Confining molecules in close proximity through encapsulation, porous materials, or high pressures can lead to intriguing chemistry, resulting in the formation of novel products, high product selectivity, and/or enhanced reaction rates that would otherwise be challenging to achieve under normal conditions. In this context, I have investigated two aspects of this concept: high pressures and confined polymer environments. By subjecting aromatic molecules to high pressures in their solid state, they are tightly confined in proximity. This high-pressure environment can trigger reactions and/or polymerization of the molecules' sp2 carbons, resulting in the formation of new sp3 carbon--carbon bonds. This effort is aimed towards the formation of well-ordered one-dimensional structures. Furthermore, I synthesized copolymers featuring photoredox-active cocatalytic groups. These copolymers facilitate the close proximity of cocatalysts through two distinct methods, enabling efficient interactions that would otherwise be restricted by diffusion limitations within the solvent. Carbon's pervasiveness in our daily lives stems from its remarkable ability to form diverse compounds and materials. Its strong covalent bonds with itself and other atoms, as well as its ability to exist in various orbital hybridizations allows for tailored structures with a wide range of properties, from mechanical strength to electrical conductivity. This versatility extends to organic molecules, plastics, electronics, and even distinct allotropes like diamond and graphene, etc. In 2015, our group reported on the synthesis of an atypical one-dimensional sp3 carbon nanostructure, termed nanothreads, through the high-pressure solid-state polymerization of molecular benzene. My initial research broadened the synthetic toolbox by including larger ring systems to create nanothreads. We investigated the high-pressure polymerization of various polycyclic aromatic hydrocarbons (PAHs) and characterized the resulting polymeric products. These PAH-derived nanothreads are predicted to possess improved mechanical properties due to increased number of carbon-carbon bonds in their cross-section. Experimental and computational results support the formation of PAH-derived nanothreads, improving our understanding of high-pressure polymerization and leading to a class of nanothreads with potentially superior mechanical properties. Nanothread syntheses typically require very high pressures, ranging from 18 to 25 GPa. However, it's well-known that these pressures pose challenges in scaling up production using equipment like the Paris-Edinburgh Press or Multi-Anvil Press. In light of this, we aimed to develop techniques to lower the necessary reaction pressure for creating nanothreads. To achieve this, we explored the use of less aromatic precursors. As these reactions typically involve the breaking of aromaticity of the precursor for polymerization to proceed, using a less aromatic precursor may reduce the activation barrier, and thus pressure for polymerization. Furan was chosen because of its lower aromatic character compared to benzene. Furan reacted at a reduced pressure compared to benzene and led to successful nanothread formation. We also investigated derivatives of furan, as well as other precursors, to understand functional group tolerance under high-pressure conditions and unlock new classes of nanothreads. Many organic syntheses are substantially accelerated or made possible in the first place by exposure to UV radiation. While light-mediated ring-opening metathesis polymerization, cationic polymerization, ring-opening polymerization, and radical polymerization have all been recently demonstrated to afford access to controlled 1D sp3- and sp2-rich polymer sequences, photochemical methods that access sp3-enriched nanothreads are limited and underexplored. To address this, we developed a method that utilizes broadband UV light to produce nanothreads from pyridine and furan precursors at high pressures. This method may further allow for production of nanothreads at lower pressures and realize new nanothread structures that the traditional thermal-mediated method may not allow. Cooperative catalysis enables synthetic transformations that are not feasible using monocatalytic systems. These reactions are often governed by diffusion and necessitate the collision of cocatalysts. Leveraging the constrained environment of a single-chain polymer nanoparticle, we developed a confined dual-catalytic polymer nanoreactor that enforces catalyst colocalization to enhance reactivity in a fully homogeneous system. Previously, we established the efficacy of this catalytic system, which features triarylpyrylium-based pendants and styrylpyrene as an electron relay catalyst and crosslinking group. This compartmentalized system facilitated the efficient light-activated catalysis of [2+2] cycloaddition reactions involving styrenic molecules. Building on this foundation, we broadened the scope of reactions. Notably, this system demonstrated its ability in catalyzing the oxidation of benzylic alcohols and the amidation of aryl aldehydes. Remarkably, in each instance, the single-chain nanoparticle system surpassed the performance of the small molecule catalyst counterparts, validating the effectiveness of the confined environment. The last research effort involved the synthesis of a copolymer bearing Ru(II) polypyridyl moieties and pyrene pendant groups, serving as cocatalysts for the C--H arylation of (hetero)aryl bromides with radical trapping reagents. While single-chain polymer nanoparticles rely on the crosslinking of a single polymer chain with itself, this polymer system relies on the aggregation of multiple polymer chains into a larger structure through the pi-pi interactions of pyrene. This system highlights the potential for tailored catalytic copolymers but also emphasizes the importance of intermolecular forces in designing polymer architectures for catalysis. Overall, the results described herein highlight the synthesis of a diverse array of PAH-derived nanothreads, a critical initial step towards potentially achieving nanothreads with superior strength. This work also presents design strategies and synthesis techniques for producing nanothreads under reduced pressures, as well as sheds some light on the use of various precursors/functionalities for nanothread synthesis. In the realm of cooperative catalysis, this thesis work expands on the interplay of photoredox catalysis and polymer chemistry with a future goal of designing a high-fidelity polymer catalyst.
Reactivity In Confined Spaces
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Author : Gareth Lloyd
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-08-16
Reactivity In Confined Spaces written by Gareth Lloyd and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-08-16 with Science categories.
The chemistry that occurs within confined spaces is the product of a collection of forces, often beyond the molecule, and is not easily ascribed to singular factors. There is a breadth of material types that can define a confined space (e.g. macrocycles, interlocked molecules, porous and non-porous crystals, organic and inorganic/coordination cages) which are rarely discussed together. Studies of supramolecular entities in the solution and solid states are also not often compared in the same discussion, even though the concepts are often similar or can be easily transferred between the two. Chapters in this book combine classical host-guest chemistry with catalysis, reactivity, and modern supramolecular chemistry. They cover the many different technologies used to describe and understand reactivity in confined spaces in one accessible title. With contributions from leading experts, Reactivity in Confined Spaces will be relevant for graduate students and researchers working in supramolecular chemistry, both organic- and inorganic-based, homogeneous and heterogeneous catalysis, polymer chemistry, and materials science in general.
Chemical Reactivity
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Author : Savas Kaya
language : en
Publisher: Elsevier
Release Date : 2023-05-26
Chemical Reactivity written by Savas Kaya and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-26 with Science categories.
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 Theory
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Author : Pratim Kumar Chattaraj
language : en
Publisher: CRC Press
Release Date : 2009-02-23
Chemical Reactivity Theory written by Pratim Kumar Chattaraj and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-02-23 with Science categories.
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
Construction And Reactivity Of Pt Based Bi Component Catalytic Systems
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Author : Rentao Mu
language : en
Publisher: Springer
Release Date : 2017-06-20
Construction And Reactivity Of Pt Based Bi Component Catalytic Systems written by Rentao Mu and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-06-20 with Science categories.
In this thesis, the author outlines the construction of active structure and modulation of catalytic reactivity of Pt-based bi-component catalysts, from the model systems to real supported catalysts. The thesis investigates the promotion effect of the second components on catalytic performance of Pt catalysts, and presents the reversible generation of the “sandwich-like” structure of Pt-Ni catalysts, containing both surface NiO1-X and subsurface Ni by alternating redox treatments at medium temperature. With the aid of single layer graphene, the dynamic process of chemical reactions occurring on the Pt(111) surface can be visualized using in-situ LEEM and DUV-PEEM techniques, the results of which are included here. The author reveals that the graphene layer exhibits a strong confinement effect on the chemistry of molecules underneath and the intercalated CO can desorb from the Pt surface around room temperature and in UHV, which may promote the CO oxidation confined under graphene.
Molecular Electrostatic Potentials
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Author : J.S. Murray
language : en
Publisher: Elsevier
Release Date : 1996-11-22
Molecular Electrostatic Potentials written by J.S. Murray and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-11-22 with Science categories.
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.
Metal Oxide Nanoparticles 2 Volume Set
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Author : Oliver Diwald
language : de
Publisher: John Wiley & Sons
Release Date : 2021-09-14
Metal Oxide Nanoparticles 2 Volume Set written by Oliver Diwald and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-14 with Technology & Engineering categories.
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 Reactivity
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Author : Savaş Kaya
language : en
Publisher: Elsevier
Release Date : 2023-05-15
Chemical Reactivity written by Savaş Kaya and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-05-15 with Science categories.
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