Download or read book Frontier Orbitals and Reaction Paths written by Kenichi Fukui and published by World Scientific. This book was released on 1997 with total page 563 pages. Available in PDF, EPUB and Kindle. Book excerpt: A collection of selected papers on the Frontier Orbital Theory, with introductory notes. It provides the basic concept and formulation of the theory, and the physical and chemical significance of the frontier orbital interactions in chemistry, together with many practical applications. The formulation of the Intrinsic Reaction Coordinate and applications to some simple systems are also presented. The aim of this volume is to show by what forces chemical reactions are driven and to demonstrate how the regio- and stereo-selectivities are determined in chemical reactions. Students and senior investigators will gain insight into the nature of chemical reactions and find out how quantum chemical calculations are connected with chemical intuition.
Download or read book Chemical Reactivity and Reaction Paths written by Gilles Klopman and published by Wiley-Interscience. This book was released on 1974 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Frontier Orbitals and Reaction Paths written by Kenichi Fukui and published by World Scientific. This book was released on 1997 with total page 563 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of selected papers on the Frontier Orbital Theory by Nobel prizewinner Kenichi Fukui (Chemistry 1981), with introductory notes. It provides the basic concept and formulation of the theory, and the physical and chemical significance of the frontier orbital interactions in chemistry, together with many practical applications. The formulation of the Intrinsic Reaction Coordinate and applications to some simple systems are also presented. The aim of this volume is to show by what forces chemical reactions are driven and to demonstrate how the regio- and stereo-selectivities are determined in chemical reactions. Students and senior investigators will gain insight into the nature of chemical reactions and find out how quantum chemical calculations are connected with chemical intuition.
Download or read book Chemical Reaction Networks written by Oleg N. Temkin and published by CRC Press. This book was released on 2020-07-24 with total page 297 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis. The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes. With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.
Download or read book Chemical Kinetics written by Luis Arnaut and published by Elsevier. This book was released on 2006-12-21 with total page 563 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Reaction Rate Theory and Rare Events written by Baron Peters and published by Elsevier. This book was released on 2017-03-22 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. - Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere - Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events - Uses graphics and explicit examples to explain concepts - Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises
Download or read book Properties of Chemically Interesting Potential Energy Surfaces written by Dietmar Heidrich and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and related curves. A further aspect of the book is the dependence of PES properties on approximations used for the analysis. Recent quantum chemical calculations, particularly of single proton transfer processes, and experimental data are compared. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.
Download or read book Electrochemical Reactions and Mechanisms in Organic Chemistry written by J. Grimshaw and published by Elsevier. This book was released on 2000-12-01 with total page 415 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrochemical reactions make significant contributions to organic synthesis either in the laboratory or on an industrial scale. These methods have the potential for developing more "green" chemical synthesis. Over recent years, modern investigations have clarified the mechanisms of important organic electrochemical reactions. Progress has also been made in controlling the reactivity of intermediates through either radical or ionic pathways. Now is the time to gather all the electrochemical work into a textbook.As an essential addition to the armory of synthetic organic chemists, electrochemical reactions give results not easily achieved by many other chemical routes. This book presents a logical development of reactions and mechanisms in organic electrochemistry at a level suited to research scientists and final year graduate students. It forms an excellent starting point from which synthetic organic chemists, in both academia and industry, can appreciate uses for electrochemical methods in their own work. The book is also a reference guide to the literature.
Download or read book Chemical Reactivity in Quantum Mechanics and Information Theory written by Roman F Nalewajski and published by Elsevier. This book was released on 2022-11-17 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Reactivity in Quantum Mechanics and Information Theory introduces a thermodynamic-like description of molecular systems and provides an objective treatment of their fragments. The book formulates adequate entropic tools for probing in chemical terms and the electronic structure of molecules and rationalizing reactivity principles. It covers the information origins of chemical bonds, covalent/ionic composition, trends in molecular stability and reactivity, equilibrium polarizations and charge-transfer reconstructions of reactive complexes, as well as the phase/current promotions of molecular substrates. In addition, the book introduces a precise descriptor of molecular fragments and clarifies mostly intuitive semantics of several chemical concepts. Readers will find a precise and unbiased description of chemical reactivity phenomena in Donor-Acceptor systems in terms of quantum states and generalized concepts of Information/Communication theories. - Generates a new basis for understanding the rules governing molecular processes, information origins of chemical bonding, and its covalent/ionic composition - Provides an objective approach to classical issues in modern reactivity theory - Offers a unifying information-theoretic perspective on electronic states
Download or read book Chemical Reactivity Theory written by Pratim Kumar Chattaraj and published by CRC Press. This book was released on 2009-02-23 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Chemical Reactivity written by Savaş Kaya and published by Elsevier. This book was released on 2023-05-15 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Quantum Theory of Chemical Reactions written by Raymond Daudel and published by Springer Science & Business Media. This book was released on 1980 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Chemical Reactivity in Confined Systems written by Pratim Kumar Chattaraj and published by John Wiley & Sons. This book was released on 2021-08-13 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Symmetry and Topology in Chemical Reactivity written by Pieter E. Schipper and published by World Scientific. This book was released on 1994 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: This well-illustrated book develops, using only the ideas of basic quantum chemistry (e.g. perturbation and symmetry theory), a fundamental conceptual and theoretical framework for chemical reactivity. By feeding the role of symmetry and chemical group topology directly into the development, the analysis generates and explains the successful features of simpler reactivity theories (e.g. frontier orbital theory, the isolobal concept, PMO theory, the Woodward-Hoffmann rules), as well as defines their limitations. The unifying construct is that of a group-resolved correlation diagram, which is shown to represent the formal quantization of the electron arrow, replacing the concept of classical point electrons moving between groups with the concept of quantum electron matter waves which evolve with the evolving nuclear and chemical group structure. The use of the concept of chemical groups (functional group system, substituents, solvents) is central to the development, localising the evolutionary electrons within the functional groups and leading to an isolation and analytic definition of substituent and solvent (catalytic) effects as explicit functions of the reaction coordinate. Each archetypical reaction family is represented by fully-worked examples: viz. aliphatic nucleophilic substitution, aromatic electrophilic substitution, inorganic rearrangements, electrocyclic additions, Diels-Alder additions and addition stages in chiral reactions.
Download or read book Reaction Pathways and Mechanisms in Thermocatalytic Biomass Conversion II written by Marcel Schlaf and published by Springer. This book was released on 2015-10-30 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume II presents the latest advances in catalytic hydrodeoxygenation and other transformations of some cellulosic platform chemicals to high value-added products. It presents the theoretical evaluation of the energetics and catalytic species involved in potential pathways of catalyzed carbohydrate conversion, pathways leading to the formation of humin-based by-products, and thermal pathways in deriving chemicals from lignin pyrolysis and hydrodeoxygenation. Catalytic gasification of biomass under extreme thermal conditions as an extension of pyrolysis is also discussed. Marcel Schlaf, PhD, is a Professor at the Department of Chemistry, University of Guelph, Canada. Z. Conrad Zhang, PhD, is a Professor at the Dalian Institute of Chemical Physics, Chinese Academy of Sciences, China.
Download or read book Real World Challenges in Quantum Electronics and Machine Computing written by Ananth, Christo and published by IGI Global. This book was released on 2024-08-05 with total page 457 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum computers are unparalleled in terms of computational power, and they have a multitude of promising applications. However, these computers are prone to noise and instability caused by environmental interactions, making the use of these advanced machines rather impractical in most scenarios. Despite these challenges, Real-World Challenges in Quantum Electronics and Machine Computing provides innovative solutions to navigate the complexities of quantum computation, thus offering hope during this time of turbulence. By delving into the intricacies of quantum electronics and machine computing, this book equips readers with the tools to overcome the hurdles obstructing the path to practical quantum computing. It serves as a roadmap for students, practitioners, and professionals, guiding them through the intricacies of error correction techniques and hardware development. With its comprehensive coverage of cutting-edge topics and innovative solutions, the book empowers readers to tackle the most pressing challenges facing the quantum computing landscape. As researchers and engineers strive to unlock the full potential of quantum computation, this book stands as an indispensable resource, guiding them toward a future where quantum computing transcends the realm of theory and becomes a tangible reality.
Download or read book Graph Theoretical Approaches to Chemical Reactivity written by Danail D. Bonchev and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.
