Chemical Reactivity Theory
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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
Theoretical Aspects Of Chemical Reactivity
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Author :
language : en
Publisher: Elsevier
Release Date : 2006-11-14
Theoretical Aspects Of Chemical Reactivity written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-11-14 with Technology & Engineering categories.
Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and clusters. With an increase in the use of reactivity descriptors, and fundamental theoretical aspects becoming more challenging, this volume serves as an interesting overview where traditional concepts are revisited and explored from new viewpoints, and new varieties of reactivity descriptors are proposed. Includes applications in the frontiers of reactivity principles, and introduces dynamic and statistical viewpoints to chemical reactivity and challenging traditional concepts such as aromaticity. * Written by specialists in the field of chemical reactivity* An authoritative overview of the research and progress * An essential reference material for students
Chemical Reactivity
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Author : Savas Kaya
language : en
Publisher: Elsevier
Release Date : 2023-05-18
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 2023-05-18 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
Collision Theory And Statistical Theory Of Chemical Reactions
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Author : S. G. Christov
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Collision Theory And Statistical Theory Of Chemical Reactions written by S. G. Christov and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Since the discovery of quantum mechanics,more than fifty years ago,the theory of chemical reactivity has taken the first steps of its development. The knowledge of the electronic structure and the properties of atoms and molecules is the basis for an un derstanding of their interactions in the elementary act of any chemical process. The increasing information in this field during the last decades has stimulated the elaboration of the methods for evaluating the potential energy of the reacting systems as well as the creation of new methods for calculation of reaction probabili ties (or cross sections) and rate constants. An exact solution to these fundamental problems of theoretical chemistry based on quan tum mechanics and statistical physics, however, is still impossible even for the simplest chemical reactions. Therefore,different ap proximations have to be used in order to simplify one or the other side of the problem. At present, the basic approach in the theory of chemical reactivity consists in separating the motions of electrons and nu clei by making use of the Born-Oppenheimer adiabatic approximation to obtain electronic energy as an effective potential for nuclear motion. If the potential energy surface is known, one can calculate, in principle, the reaction probability for any given initial state of the system. The reaction rate is then obtained as an average of the reaction probabilities over all possible initial states of the reacting ~artic1es. In the different stages of this calculational scheme additional approximations are usually introduced.
Reaction Rate Theory And Rare Events
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Author : Baron Peters
language : en
Publisher: Elsevier
Release Date : 2017-03-22
Reaction Rate Theory And Rare Events written by Baron Peters and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-22 with Technology & Engineering categories.
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
Frontier Orbitals And Reaction Paths
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Author : Kenichi Fukui
language : en
Publisher: World Scientific
Release Date : 1997
Frontier Orbitals And Reaction Paths written by Kenichi Fukui and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997 with Science categories.
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.
Chemical Structure And Reactivity
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Author : James Keeler
language : en
Publisher: Oxford University Press
Release Date : 2013-11
Chemical Structure And Reactivity written by James Keeler and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11 with Science categories.
Why do certain substances react together in the way that they do? What determines the shape of molecules? And how can we predict whether a particular reaction will happen at all? Such questions lie at the heart of chemistry - the science of understanding the composition of substances, their reactions, and properties. Though introductory chemistry is often broken into three sections-inorganic, organic, and physical-the only way for students to fully understand the subject is to see it as a single, unified whole. Chemical Structure and Reactivity rises to the challenge of depicting the reality of chemistry. Offering a fresh approach to the subject by depicting it as a seamless discipline, the text shows how organic, inorganic, and physical concepts can be blended together in order to achieve the common goal of understanding chemical systems. With a lively and engaging writing style enhanced by vivid illustrations, only Chemical Structure and Reactivity makes teaching chemistry with an integrated approach possible. Special Features --The only introductory text to take a truly integrated approach in explaining the fundamentals of chemistry. --Fosters an orbital-based understanding of reactions, with clear curly-arrow mechanistic detail throughout. --A two-part structure allows flexibility of use: Part I lays down the core of the subject, while Part II describes a series of relatively standalone topics, which can be selected to fit a particular course. --Numerous concepts are illustrated with fully cross-referenced custom-developed online modules, enabling students to develop an understanding through active learning. --Self-test exercises embedded in the text (with solutions at the end of each chapter) and extensive question sets encourage hands-on learning, to help students master the subject and gain confidence. --The Online Resource Centre features a range of additional resources for both students and registered adopters of the book. New to this Edition --A new chapter on symmetry has been added to Part I. --Discussions of organometallic chemistry, spectroscopy, and molecular geometry have been expanded. --Cross references from Part I to Part II have been increased to make the links between core concepts and more advanced topics clearer. --More self-test questions and exercises have been provided.
Guidelines For Chemical Reactivity Evaluation And Application To Process Design
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Author : CCPS (Center for Chemical Process Safety)
language : en
Publisher: John Wiley & Sons
Release Date : 2010-09-09
Guidelines For Chemical Reactivity Evaluation And Application To Process Design written by CCPS (Center for Chemical Process Safety) 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 2010-09-09 with Technology & Engineering categories.
Drawn from international sources, this book provides principles and strategies for the evaluation of chemical reactions, and for using this information in process design and management. A useful resource for engineers who design, start-up, operate, and manage chemical and petrochemical plants, the book places special emphasis on the use of state-of-the-art technology in theory, testing methods, and applications in design and operations.
Orbital Interaction Theory Of Organic Chemistry
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Author : Arvi Rauk
language : en
Publisher: John Wiley & Sons
Release Date : 2004-04-07
Orbital Interaction Theory Of Organic Chemistry written by Arvi Rauk 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 2004-04-07 with Science categories.
A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.
Effects Of Electric Fields On Structure And Reactivity
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Author : Sason Shaik
language : en
Publisher: Royal Society of Chemistry
Release Date : 2021-03-05
Effects Of Electric Fields On Structure And Reactivity written by Sason Shaik 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 2021-03-05 with Science categories.
Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics. Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind – and demonstrations of the effect of – electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.