Theoretical Organic Chemistry

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Theoretical Organic Chemistry

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Author : C. Párkányi
Publisher : Elsevier
ISBN 13 : 9780080542720
Total Pages : 621 pages
Book Rating : 4.5/5 (427 download)

Book Synopsis Theoretical Organic Chemistry by : C. Párkányi

Download or read book Theoretical Organic Chemistry written by C. Párkányi and published by Elsevier. This book was released on 1997-12-09 with total page 621 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is devoted to the various aspects of theoretical organic chemistry. In the nineteenth century, organic chemistry was primarily an experimental, empirical science. Throughout the twentieth century, the emphasis has been continually shifting to a more theoretical approach. Today, theoretical organic chemistry is a distinct area of research, with strong links to theoretical physical chemistry, quantum chemistry, computational chemistry, and physical organic chemistry. The objective in this volume has been to provide a cross-section of a number of interesting topics in theoretical organic chemistry, starting with a detailed account of the historical development of this discipline and including topics devoted to quantum chemistry, physical properties of organic compounds, their reactivity, their biological activity, and their excited-state properties.

Introduction to Theoretical Organic Chemistry and Molecular Modelling

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Author : William B. Smith
Publisher : Wiley-VCH
ISBN 13 :
Total Pages : 216 pages
Book Rating : 4.0/5 ( download)

Book Synopsis Introduction to Theoretical Organic Chemistry and Molecular Modelling by : William B. Smith

Download or read book Introduction to Theoretical Organic Chemistry and Molecular Modelling written by William B. Smith and published by Wiley-VCH. This book was released on 1996-07-11 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Introduction to Theoretical Organic Chemistry" provides an introduction for chemists with a limited mathematical background, yet need a working understanding of quantum chemistry as applied to problems in organic chemistry. This book is unique in that it is written at the level of the advanced undergraduate or beginning graduate student in organic chemistry, whose exposure to theoretical chemistry is relatively recent. It fills a niche in that most books on theoretical organic chemistry are written by theoretical or computational chemists, whereas this book is written by an organic chemist. The book covers molecular modeling computer software, and offers a useful guide to the scope and limitations of each program, along with specific examples of input and output for several of the most popular software. Numerous examples and exercises are provided.

Applied Theoretical Organic Chemistry

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Author : Tantillo Dean J
Publisher : World Scientific
ISBN 13 : 1786344106
Total Pages : 624 pages
Book Rating : 4.7/5 (863 download)

Book Synopsis Applied Theoretical Organic Chemistry by : Tantillo Dean J

Download or read book Applied Theoretical Organic Chemistry written by Tantillo Dean J and published by World Scientific. This book was released on 2018-03-07 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice. Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research. Contents: Modeling Organic Reactions — General Approaches, Caveats, and Concerns (Stephanie R Hare, Brandi M Hudson and Dean J Tantillo)Overview of Computational Methods for Organic Chemists (Edyta M Greer and Kitae Kwon)Brief History of Applied Theoretical Organic Chemistry (Steven M Bachrach)Solvation (Carlos Silva Lopez and Olalla Nieto Faza)Conformational Searching for Complex, Flexible Molecules (Alexander C Brueckner, O Maduka Ogba, Kevin M Snyder, H Camille Richardson and Paul Ha-Yeon Cheong)NMR Prediction (Kelvin E Jackson and Robert S Paton)Energy Decomposition Analysis and Related Methods (Israel Fernández)Systems with Extensive Delocalization (L Zoppi and K K Baldridge)Modern Treatments of Aromaticity (Judy I-Chia Wu)Weak Intermolecular Interactions (Rajat Maji and Steven E Wheeler)Predicting Reaction Pathways from Reactants (Romain Ramozzi, W M C Sameera and Keiji Morokuma)Unusual Potential Energy Surfaces and Nonstatistical Dynamic Effects (Charles Doubleday)The Distortion/Interaction Model for Analysis of Activation Energies of Organic Reactions (K N Houk, Fang Liu, Yun-Fang Yang and Xin Hong)Spreadsheet-Based Computational Predictions of Isotope Effects (O Maduka Ogba, John D Thoburn and Daniel J O'Leary)Stereoelectronic Effects: Analysis by Computational and Theoretical Methods (Gabriel dos Passos Gomes and Igor Alabugin)pKa Prediction (Yijie Niu and Jeehiun K Lee)Issues Particular to Organometallic Reactions (Gang Lu, Huiling Shao, Humair Omer and Peng Liu)Computationally Modeling Nonadiabatic Dynamics and Surface Crossings in Organic Photoreactions (Arthur Winter)Challenges in Predicting Stereoselectivity (Elizabeth H Krenske) Readership: Practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research. Keywords: Organic Chemistry;Theoretical Chemistry;Stereoselectivity;NMR Prediction;pKa Prediction;Organic PhotoreactionsReview: Key Features: A particular strength is the mix of theoretical background, informative examples and practical advice providedChapters are authored by many of world leaders in the field of applied theoretical chemistry

Organic Chemistry

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Author : Pierre Vogel
Publisher : John Wiley & Sons
ISBN 13 : 3527345329
Total Pages : 1382 pages
Book Rating : 4.5/5 (273 download)

Book Synopsis Organic Chemistry by : Pierre Vogel

Download or read book Organic Chemistry written by Pierre Vogel and published by John Wiley & Sons. This book was released on 2019-10-07 with total page 1382 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides the background, tools, and models required to understand organic synthesis and plan chemical reactions more efficiently Knowledge of physical chemistry is essential for achieving successful chemical reactions in organic chemistry. Chemists must be competent in a range of areas to understand organic synthesis. Organic Chemistry provides the methods, models, and tools necessary to fully comprehend organic reactions. Written by two internationally recognized experts in the field, this much-needed textbook fills a gap in current literature on physical organic chemistry. Rigorous yet straightforward chapters first examine chemical equilibria, thermodynamics, reaction rates and mechanisms, and molecular orbital theory, providing readers with a strong foundation in physical organic chemistry. Subsequent chapters demonstrate various reactions involving organic, organometallic, and biochemical reactants and catalysts. Throughout the text, numerous questions and exercises, over 800 in total, help readers strengthen their comprehension of the subject and highlight key points of learning. The companion Organic Chemistry Workbook contains complete references and answers to every question in this text. A much-needed resource for students and working chemists alike, this text: -Presents models that establish if a reaction is possible, estimate how long it will take, and determine its properties -Describes reactions with broad practical value in synthesis and biology, such as C-C-coupling reactions, pericyclic reactions, and catalytic reactions -Enables readers to plan chemical reactions more efficiently -Features clear illustrations, figures, and tables -With a Foreword by Nobel Prize Laureate Robert H. Grubbs Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis is an ideal textbook for students and instructors of chemistry, and a valuable work of reference for organic chemists, physical chemists, and chemical engineers.

Theoretical Organic Chemistry

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Author : Julius Berend Cohen
Publisher :
ISBN 13 :
Total Pages : 642 pages
Book Rating : 4.:/5 (321 download)

Book Synopsis Theoretical Organic Chemistry by : Julius Berend Cohen

Download or read book Theoretical Organic Chemistry written by Julius Berend Cohen and published by . This book was released on 1913 with total page 642 pages. Available in PDF, EPUB and Kindle. Book excerpt:

New Theoretical Concepts for Understanding Organic Reactions

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Author : Juan Bertrán
Publisher : Springer Science & Business Media
ISBN 13 : 9400923139
Total Pages : 403 pages
Book Rating : 4.4/5 (9 download)

Book Synopsis New Theoretical Concepts for Understanding Organic Reactions by : Juan Bertrán

Download or read book New Theoretical Concepts for Understanding Organic Reactions written by Juan Bertrán and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 403 pages. Available in PDF, EPUB and Kindle. Book excerpt: People who attended the NATO Advanced Study Institute (ASI) entitled NEW THEORETICAL CONCEPTS FOR UNDERSTANDING ORGANIC REAC TIONS held at Sant Feliu de Gufxols on the Costa Brava of Spain had a unique experience. They have seen the evolution of the field from qualitative arguments through the generation of Potential Energy Surfaces (PES) to the use of PES in molecular dynamics. The excellent lectures that were dedicated to the various aspects of Potential Energy Surfaces clearly revealed a colossal amount of ma terial that represents our current understanding of the overall problem. It is our hope that the present volume will recreate the excitement in the readers that we all experienced during the meeting in Spain. One can say, without too much exaggeration, that chemistry has become and exercise on potential energy surfaces (PES). Structural (position of the energy minima), spectroscopic (vicinity around the minima), and reactivity (reaction path along the surface) properties may be determined from the analysis of PES. New theoretical tools, together with recent developments in computer technology and programming, have allowed to obtain a better knowledge of these surfaces, and to extract further chemical information from them, so new horizons have been added to Theoretical Organic Chemistry.

Theoretical Organic Chemistry

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Author :
Publisher :
ISBN 13 :
Total Pages : 213 pages
Book Rating : 4.:/5 (939 download)

Book Synopsis Theoretical Organic Chemistry by :

Download or read book Theoretical Organic Chemistry written by and published by . This book was released on 1950 with total page 213 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Concepts in Theoretical Organic Chemistry

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Author : Jerry A. Hirsch
Publisher :
ISBN 13 :
Total Pages : 312 pages
Book Rating : 4.3/5 (91 download)

Book Synopsis Concepts in Theoretical Organic Chemistry by : Jerry A. Hirsch

Download or read book Concepts in Theoretical Organic Chemistry written by Jerry A. Hirsch and published by . This book was released on 1974 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Theoretical and Physical Principles of Organic Reactivity

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Author : Addy Pross
Publisher : Wiley-Interscience
ISBN 13 :
Total Pages : 320 pages
Book Rating : 4.F/5 ( download)

Book Synopsis Theoretical and Physical Principles of Organic Reactivity by : Addy Pross

Download or read book Theoretical and Physical Principles of Organic Reactivity written by Addy Pross and published by Wiley-Interscience. This book was released on 1995-09-25 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: This approach to the general problem of organic reactivity combines classical organic chemistry with new theoretical ideas developed by the author. The text contains a non-mathematical description of the curve crossing model, expressed in the language of qualitative valence bond theory.

Computational Organic Chemistry

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Author : Steven M. Bachrach
Publisher : John Wiley & Sons
ISBN 13 : 1118291921
Total Pages : 653 pages
Book Rating : 4.1/5 (182 download)

Book Synopsis Computational Organic Chemistry by : Steven M. Bachrach

Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-04-07 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.

Computational Theoretical Organic Chemistry

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Author : Imre G. Csizmadia
Publisher : Springer Science & Business Media
ISBN 13 : 9400984723
Total Pages : 428 pages
Book Rating : 4.4/5 (9 download)

Book Synopsis Computational Theoretical Organic Chemistry by : Imre G. Csizmadia

Download or read book Computational Theoretical Organic Chemistry written by Imre G. Csizmadia and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas. In this case the overlaping areas are Computational Theoretical Chemistry and Organic Chemistry. Since CTOC is a relatively young science, people continue to shift from their major discipline to this area. At this particular time in history we have to accept in CTOC people who were trained in Computational Theoretical Chemistry and do not know very much about Organic Chemistry, but more often the opposite case is operative Experimental Organic Chemistry who have not been exposed to Computational Theoretical Chemistry. This situation made NATO Advanced Study Institute in the field of CTOC necessary. The inhomogenity outlined above was present in the NATO Advanced Study Institute, held at Menton in July 1980, and to some degree it is noticable from the content of this volume. This book contains 20 contributions. The first contribution is an Introduc tion chapter in which the initiated experimental chemists are briefed about the subject matter. The last chapter describes very briefly the "Computational Laboratory" that was designed to help people with an experimental back ground in order to obtain some first hand experience. Between the first and the last chapters there are 18 contributions. These contributions were arranged in a spectrum from the exclusively method oriented papers to the applications of existing computational methods to problems of interest in Organic Chemistry.

THEORETICAL ORGANIC CHEMISTRY

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Author : Julius Berend Cohen
Publisher :
ISBN 13 :
Total Pages : 604 pages
Book Rating : 4.:/5 (317 download)

Book Synopsis THEORETICAL ORGANIC CHEMISTRY by : Julius Berend Cohen

Download or read book THEORETICAL ORGANIC CHEMISTRY written by Julius Berend Cohen and published by . This book was released on 1914 with total page 604 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Applications of MO Theory in Organic Chemistry

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Author : I.G. Csizmadia
Publisher : Elsevier
ISBN 13 : 148316392X
Total Pages : 640 pages
Book Rating : 4.4/5 (831 download)

Book Synopsis Applications of MO Theory in Organic Chemistry by : I.G. Csizmadia

Download or read book Applications of MO Theory in Organic Chemistry written by I.G. Csizmadia and published by Elsevier. This book was released on 2013-09-17 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applications of MO Theory in Organic Chemistry is a documentation of the proceedings of the First Theoretical Organic Chemistry meeting. This text is divided into five sections. Section A contains contributions ranging from the stereochemistry of stable molecules, radicals, and molecular ions, through hydrogen bonding and ion solvation to mathematical analyses of energy hypersurfaces. Section B deals with theoretical studies of organic reactions, including basecatalyzed hydrolysis, protonation, epoxidation, and electrophilic addition to double and triple bonds. Section C consists of topics starting with a qualitative configuration interaction treatment of thermal and photochemical organic reactions, followed by ab initio treatments of photochemical intermediates and a consideration of the role of Rydberg and valence-shell states in photochemistry. Section D provides analyses of methods for the determination and characterization of localized MO and discussions of correlated electron pair functions. Section E covers a very wide range from the application of statistical physics to the treatment of molecular interactions with their environments to a challenge to theoretical organic chemists in the field of natural products, and an introduction to information theory in organic chemistry. This book is a good source of information for students and researchers conducting study on the many areas in theoretical organic chemistry.

The PMO Theory of Organic Chemistry

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Author : Michael Dewar
Publisher : Springer Science & Business Media
ISBN 13 : 1461344042
Total Pages : 584 pages
Book Rating : 4.4/5 (613 download)

Book Synopsis The PMO Theory of Organic Chemistry by : Michael Dewar

Download or read book The PMO Theory of Organic Chemistry written by Michael Dewar and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 584 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook introduces the perturbation molecular orbital (PMO) th,eory of organic chemistry. Organic chemistry encompasses the largest body of factual information of any of the major divisions of science. The sheer bulk of the subject matter makes many demands on any theory that attempts to systematize it. Time has shown that the PMO method meets these demands admirably. The PMO method can provide practicing chemists with both a pictorial description of bonding and qualitative theoretical results that are well founded in more sophisticated treatments. The only requirements for use of the theory are high school algebra and a pencil and paper. The treatment described in this book is by no means new. Indeed, it was developed as a complete theory of organic chemistry more than twenty years ago. Although it was demonstrably superior to resonance theory and no more complicated to use, it escaped notice for two very simple reasons. First, the original papers describing it were very condensed, perhaps even obscure, and contained few if any examples. Second, for various reasons, no general account appeared in book form until 1969,* and this was still relatively inaccessible, being in the form of a monograph where molecular orbital (MO) theory was treated mainly at a much more sophisticated level. The generality of the PMO method is illustrated by the fact that all the new developments over the last two decades can be accommodated in it.

Theoretical Organic Chemistry

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Author : Julius B. Cohen
Publisher :
ISBN 13 :
Total Pages : 604 pages
Book Rating : 4.:/5 (15 download)

Book Synopsis Theoretical Organic Chemistry by : Julius B. Cohen

Download or read book Theoretical Organic Chemistry written by Julius B. Cohen and published by . This book was released on 1922 with total page 604 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Theory of Orientation and Stereoselection

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Author : K. Fukui
Publisher : Springer Science & Business Media
ISBN 13 : 3642619177
Total Pages : 141 pages
Book Rating : 4.6/5 (426 download)

Book Synopsis Theory of Orientation and Stereoselection by : K. Fukui

Download or read book Theory of Orientation and Stereoselection written by K. Fukui and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 141 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Theories of Organic Chemistry

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Author : Ferdinand August Karl Henrich
Publisher :
ISBN 13 :
Total Pages : 636 pages
Book Rating : 4.3/5 (91 download)

Book Synopsis Theories of Organic Chemistry by : Ferdinand August Karl Henrich

Download or read book Theories of Organic Chemistry written by Ferdinand August Karl Henrich and published by . This book was released on 1922 with total page 636 pages. Available in PDF, EPUB and Kindle. Book excerpt: