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Author: K. Fukui
Publisher: Springer Science & Business Media
ISBN: 3642619177
Category : Science
Languages : en
Pages : 141
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Book Description
Many organic chemists will agree with me that the old "electronic theory" has for a long time been inadequate for the interpretation of various new findings in chemistry, particularly for those of reactivity. Considering the outstanding progress which has been made during the past 20 years in the interpretation of these facts, aided by the molecular orbital theory, the time has finally come for a new book showing what is within and what is beyond the reach of quantum-chemical methods. It was therefore highly suitable that Dr. F. L. Boschke of the Springer Verlag suggested to me to make a contribution to a volume in the series "Topics in Current Chemistry" in February 1969. The article was published as Vol. 15, No 1 in June 1970. This new book is an expanded version of the article written in 1970. In this present volume several of the most up-to-date findings which have been gained in organic chemistry since then have been added. It is highly probable that a certain "theoretical" design in the experimenta lists' mind may have been the reason for these developments, whether they themselves are aware of it or not. Theory produces new experimental ideas and conversely, a host of experimental data add another vista to new theories. Due to the mutual beneficial effect of theory and experiment this book will always retain its value, although the quantum-chemical approach to the theory of reactivity is, of course, still in the develop mental stage.
Author: K. Fukui
Publisher: Springer Science & Business Media
ISBN: 3642619177
Category : Science
Languages : en
Pages : 141
Get Book Here
Book Description
Many organic chemists will agree with me that the old "electronic theory" has for a long time been inadequate for the interpretation of various new findings in chemistry, particularly for those of reactivity. Considering the outstanding progress which has been made during the past 20 years in the interpretation of these facts, aided by the molecular orbital theory, the time has finally come for a new book showing what is within and what is beyond the reach of quantum-chemical methods. It was therefore highly suitable that Dr. F. L. Boschke of the Springer Verlag suggested to me to make a contribution to a volume in the series "Topics in Current Chemistry" in February 1969. The article was published as Vol. 15, No 1 in June 1970. This new book is an expanded version of the article written in 1970. In this present volume several of the most up-to-date findings which have been gained in organic chemistry since then have been added. It is highly probable that a certain "theoretical" design in the experimenta lists' mind may have been the reason for these developments, whether they themselves are aware of it or not. Theory produces new experimental ideas and conversely, a host of experimental data add another vista to new theories. Due to the mutual beneficial effect of theory and experiment this book will always retain its value, although the quantum-chemical approach to the theory of reactivity is, of course, still in the develop mental stage.
Author: T. L. Gilchrist
Publisher: Cambridge University Press
ISBN: 9780521220149
Category : Science
Languages : en
Pages : 324
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Book Description
First published in 1979 as the second edition of a 1972 original, this textbook provides a systematic account of an important area of organic chemistry - that of cycloadditions and molecular rearrangements. The necessary theoretical background for understanding these reactions is presented in non-mathematical form and various alternative approaches to the theory are compared. The core of the book is a descriptive account of various types of cycloaddition and rearrangement reactions. The synthetic importance of these reactions is emphasised and, by providing the mechanistic background, the book demonstrates to the reader the relationship between the different types of reactions. This book will be of value to anyone with an interest in organic chemistry.
Author: Ken'ichi Fukui
Publisher: Springer Verlag
ISBN: 9780387074269
Category : Science
Languages : en
Pages : 0
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Book Description
Author: Roman F. Nalewajski
Publisher: Springer Science & Business Media
ISBN: 3642201792
Category : Science
Languages : en
Pages : 727
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Book Description
The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Author: Kenichi Fukui
Publisher: World Scientific
ISBN: 9812795847
Category : Science
Languages : en
Pages : 563
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Book Description
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.
Author: Steven M. Bachrach
Publisher: Oxford University Press
ISBN: 0197640370
Category : Physical organic chemistry
Languages : en
Pages : 257
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Book Description
Physical organic chemistry is a modern scientific subdiscipline whose reach is pervasive throughout chemistry, underpinning every academic and industrial synthetic process. All current organic chemistry textbooks rest upon the foundations of physical organic chemistry, and all of them rely on the concept of reaction mechanism as the means for understanding organic reactions. Yet many outside of the discipline either fear the topic or know nothing about it at all. The perceived difficulty of the subject of organic chemistry often prevents consideration of how the methods of organic chemists, their process of asking questions, devising tests, and building models, can be translated into other disciplines. In Thinking Like a Physical Organic Chemist, Professor Steven M. Bachrach uses analogies and colorful examples to provide experts and nonexperts alike with an alternative way of thinking about organic chemistry. He highlights a number of reaction mechanisms, walking through the important experiments that they rest upon, with an emphasis on the rules and logic systems that organic chemists have built to understand and predict reaction outcomes.
Author: Savaş Kaya
Publisher: Elsevier
ISBN: 0323906281
Category : Science
Languages : en
Pages : 502
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Book Description
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
Author: N. D. Epiotis
Publisher: Springer Science & Business Media
ISBN: 3642668275
Category : Science
Languages : en
Pages : 304
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Book Description
Author: Robert Ponec
Publisher: Springer Science & Business Media
ISBN: 3642468179
Category : Science
Languages : en
Pages : 135
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Book Description
The author summarizes the development and the applications of overlap determinant method in various fields of pericyclic reactivity. The greatest advantage of this new method lies in its remarkable simplicity and flexibility owing to which it opens an interesting possibility of the systematic investigation of important mechanistic problems of pericyclic reactivity which were so far beyond the scope of other existing techniques.
Author: M. Nógrádi
Publisher: Elsevier
ISBN: 1483278654
Category : Science
Languages : en
Pages : 300
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Book Description
Stereochemistry: Basic Concepts and Applications is a three-chapter text that introduces the basic principles and concepts of stereochemistry, as well as its application to organic chemistry application. Chapter 1 describes first the stereochemistry of the ground state, specifically the configuration and conformation of organic compounds, as well as the most important methods for its investigation. This chapter also deals with the kinetics of conformational changes and provides an overview of the so-called "applied stereochemistry". Chapter 2 focuses on the analysis of the internal motions of the molecules and of the corresponding activation energies. This chapter also examines the principles of intramolecular symmetry. Chapter 3 considers the stereochemical aspect of several enzymic processes and the stereoisomerism of monotonic polymers and inorganic complexes. This book will be of great value to organic chemists and organic chemistry graduate students.
