Insights Into Chemical Reaction Mechanisms by Computational Approaches PDF Download
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Author: Martin Spichty
Publisher:
ISBN:
Category :
Languages : en
Pages : 110
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Book Description
Author: Martin Spichty
Publisher:
ISBN:
Category :
Languages : en
Pages : 110
Get Book Here
Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
We report reaction paths for two prototypical chemical reactions: Li + HF, an electron transfer reaction, and OH + H2, an abstraction reaction. In the first reaction we consider the connection between the energetic terms in the reaction path Hamiltonian and the electronic changes which occur upon reaction. In the second reaction we consider the treatment of vibrational effects in chemical reactions in the reaction path formalism. 30 refs., 9 figs.
Author: Richard A. Jackson
Publisher: Royal Society of Chemistry
ISBN: 9780854046423
Category : Education
Languages : en
Pages : 212
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Book Description
An increasing knowledge and understanding of organic reaction mechanisms has been a major factor in the rapid advance of organic chemistry, biochemistry and pharmacology in the last century. It therefore forms a vital part of today's chemistry courses. Mechanisms in Organic Reactions helps students to make sensible proposals for the mechanisms of particular organic reactions, and then how to distinguish between different possible mechanisms. Techniques for this include product studies, kinetics, and the identification of intermediates. Three chapters on intermediates discuss likely points of attack on molecules by anions, radicals and cations, and the important role of acid- and base-catalysed reactions and radical chain reactions. The prediction of reaction rates and the effects of structural changes on reaction rate are also covered. It concludes with a discussion of molecular reactions, both thermal and photochemical - reactions which provide deep and beautiful insights into the reasons why some reactions go and others do not, and why the majority of real-life reactions involve multi-step processes. The book provides both illuminating insights into fundamental chemistry, and also practical value for students who will go on to teach, research, or be involved in other scientific roles (administration, policy making or journalism). Ideal for the needs of undergraduate chemistry students, Tutorial Chemistry Texts is a major series consisting of short, single topic or modular texts concentrating on the fundamental areas of chemistry taught in undergraduate science courses. Each book provides a concise account of the basic principles underlying a given subject, embodying an independent-learning philosophy and including worked examples.
Author: Dalton Discussion (4, 2002, Kloster Banz)
Publisher:
ISBN:
Category :
Languages : en
Pages : 13
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Book Description
Author: Vivek Patel
Publisher: BoD – Books on Demand
ISBN: 9535101323
Category : Science
Languages : en
Pages : 358
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Book Description
Chemical Kinetics relates to the rates of chemical reactions and factors such as concentration and temperature, which affects the rates of chemical reactions. Such studies are important in providing essential evidence as to the mechanisms of chemical processes. The book is designed to help the reader, particularly students and researchers of physical science, understand the chemical kinetics mechanics and chemical reactions. The selection of topics addressed and the examples, tables and graphs used to illustrate them are governed, to a large extent, by the fact that this book is aimed primarily at physical science (mainly chemistry) technologists. Undoubtedly, this book contains "must read" materials for students, engineers, and researchers working in the chemistry and chemical kinetics area. This book provides valuable insight into the mechanisms and chemical reactions. It is written in concise, self-explanatory and informative manner by a world class scientists in the field.
Author: Muhammad Akhyar Farrukh
Publisher: BoD – Books on Demand
ISBN: 9535138154
Category : Science
Languages : en
Pages : 226
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Book Description
The book on Advanced Chemical Kinetics gives insight into different aspects of chemical reactions both at the bulk and nanoscale level and covers topics from basic to high class. This book has been divided into three sections: (i) "Kinetics Modeling and Mechanism," (ii) "Kinetics of Nanomaterials," and (iii) "Kinetics Techniques." The first section consists of six chapters with a variety of topics like activation energy and complexity of chemical reactions; the measurement of reaction routes; mathematical modeling analysis and simulation of enzyme kinetics; mechanisms of homogeneous charge compression ignition combustion for the fuels; photophysical processes and photochemical changes; the mechanism of hydroxyl radical, hydrate electron, and hydrogen atom; and acceptorless alcohol dehydrogenation. The understanding of the kinetics of nanomaterials, to bridge the knowledge gap, is presented in the second section. The third section highlights an overview of experimental techniques used to study the mechanism of reactions.
Author: Daniel E. Levy
Publisher: John Wiley & Sons
ISBN: 111821045X
Category : Science
Languages : en
Pages : 258
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Book Description
Find an easier way to learn organic chemistry with Arrow-Pushing in Organic Chemistry: An Easy Approach to Understanding Reaction Mechanisms, a book that uses the arrow-pushing strategy to reduce this notoriously challenging topic to the study of interactions between organic acids and bases. Understand the fundamental reaction mechanisms relevant to organic chemistry, beginning with Sn2 reactions and progressing to Sn1 reactions and other reaction types. The problem sets in this book, an excellent supplemental text, emphasize the important aspects of each chapter and will reinforce the key ideas without requiring memorization.
Author: Dietmar Heidrich
Publisher: Springer
ISBN: 9780792335894
Category : Science
Languages : en
Pages : 300
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Book Description
The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics". It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.
Author: S.D. Schwartz
Publisher: Springer Science & Business Media
ISBN: 0306469499
Category : Science
Languages : en
Pages : 314
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Book Description
This book is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theor- ical papers devoted to 3-body gas phase chemical reaction dynamics. The recent history of theoretical chemistry has seen an explosion of progress in the devel- ment of methods to study similar properties of systems with Avogadro’s number of particles. While the physical properties of condensed phase systems have long been principle targets of statistical mechanics, microscopic dynamic theories that start from detailed interaction potentials and build to first principles predictions of properties are now maturing at an extraordinary rate. The techniques in use range from classical studies of new Generalized Langevin Equations, semicl- sical studies for non-adiabatic chemical reactions in condensed phase, mixed quantum classical studies of biological systems, to fully quantum studies of m- els of condensed phase environments. These techniques have become sufficiently sophisticated, that theoretical prediction of behavior in actual condensed phase environments is now possible. and in some cases, theory is driving development in experiment. The authors and chapters in this book have been chosen to represent a wide variety in the current approaches to the theoretical chemistry of condensed phase systems. I have attempted a number of groupings of the chapters, but the - versity of the work always seems to frustrate entirely consistent grouping.
Author: Paul Heimbach
Publisher: Springer Science & Business Media
ISBN: 3642838065
Category : Science
Languages : en
Pages : 227
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Book Description
Considering aspects of symmetry rules in chemistry, one is faced with con tradictory terms as for example, "90 % concertedness" sometimes being used in literature. To accept conservation of orbital symmetry to be as controlled as inversion by alternative principles seems far more promising. The intention of this book is aimed at introducing a qualitative understanding of phase rela tions in electromagnetic interactions. Avoiding one-sided dogmatism we tried to demonstrate the importance of alternative principles as guidelines to the evolution of alternative order in chemical systems. Passing through the jungle of information it became extremly important to control again and again our insights into the ordering phenomena by experi ments under conditions as coherent as possible. We became more aware of the fact that chemistry - the science of "becoming" in complex systems - can not be understood by mechanistic details, i. e. THROUGHPUT-studies alone, because the mechanism is only true for the special system under inves tigation and does not offer a tool for the evolution of opposite order. We had to accept chemistry as a mediator between molecular physics and general epistemology. This quite unusual combination was directed by excel lent teachers and the realizations were made possible by enthusiastic, open minded coworkers (see references). The next target we will strive for on this journey will be to quantify the alternative principles, that means obtaining the order parameters of H. Haken (e. g. in asymmetric synthesis).
