Applied Theoretical Organic Chemistry

Applied Theoretical Organic Chemistry

Author: Tantillo Dean J

Publisher: World Scientific

Published: 2018-03-07

Total Pages: 624

ISBN-13: 1786344106

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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


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

Theoretical Organic Chemistry

Theoretical Organic Chemistry

Author: C. Párkányi

Publisher: Elsevier

Published: 1997-12-09

Total Pages: 621

ISBN-13: 9780080542720

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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.


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.

Theoretical Organic Chemistry

Theoretical Organic Chemistry

Author: International Union of Pure and Applied Chemistry. Division of Organic Chemistry

Publisher:

Published: 1959

Total Pages: 298

ISBN-13:

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Book Synopsis Theoretical Organic Chemistry by : International Union of Pure and Applied Chemistry. Division of Organic Chemistry

Download or read book Theoretical Organic Chemistry written by International Union of Pure and Applied Chemistry. Division of Organic Chemistry and published by . This book was released on 1959 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Introduction to Theoretical Organic Chemistry and Molecular Modelling

Introduction to Theoretical Organic Chemistry and Molecular Modelling

Author: William B. Smith

Publisher: Wiley-VCH

Published: 1996-07-11

Total Pages: 216

ISBN-13:

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"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.


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.

Theoretical Organic Chemistry

Theoretical Organic Chemistry

Author: International Union of Pure and Applied Chemistry. Organic Chemistry Division

Publisher:

Published:

Total Pages:

ISBN-13:

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Book Synopsis Theoretical Organic Chemistry by : International Union of Pure and Applied Chemistry. Organic Chemistry Division

Download or read book Theoretical Organic Chemistry written by International Union of Pure and Applied Chemistry. Organic Chemistry Division and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Theoretical Organic Chemistry

Theoretical Organic Chemistry

Author:

Publisher:

Published: 1950

Total Pages: 213

ISBN-13:

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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:

Theoretical and Physical Principles of Organic Reactivity

Theoretical and Physical Principles of Organic Reactivity

Author: Addy Pross

Publisher: Wiley-Interscience

Published: 1995-09-25

Total Pages: 320

ISBN-13:

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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.


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.

Theoretical Organic Chemistry

Theoretical Organic Chemistry

Author: Julius Berend Cohen

Publisher:

Published: 1913

Total Pages: 642

ISBN-13:

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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:

Advances in Physical Organic Chemistry

Advances in Physical Organic Chemistry

Author:

Publisher: Academic Press

Published: 2020-10-22

Total Pages: 194

ISBN-13: 0128218215

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Advances in Physical Organic Chemistry, Volume 54, presents the latest reviews of recent work in physical organic chemistry. The book provides a valuable source of information that is ideal not only for physical organic chemists applying their expertise to both novel and traditional problems, but also for non-specialists across diverse areas who identify a physical organic component in their approach to research. Its hallmark is a quantitative, molecular level understanding of phenomena across a diverse range of disciplines. Reviews the application of quantitative and mathematical methods to help readers understand chemical problems Provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry Covers organic, organometallic, bioorganic, enzymes and materials topics Presents the only regularly published resource for reviews in physical organic chemistry Written by authoritative experts who cover a wide range of topics that require a quantitative, molecular-level understanding of phenomena across a diverse range of disciplines


Book Synopsis Advances in Physical Organic Chemistry by :

Download or read book Advances in Physical Organic Chemistry written by and published by Academic Press. This book was released on 2020-10-22 with total page 194 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Physical Organic Chemistry, Volume 54, presents the latest reviews of recent work in physical organic chemistry. The book provides a valuable source of information that is ideal not only for physical organic chemists applying their expertise to both novel and traditional problems, but also for non-specialists across diverse areas who identify a physical organic component in their approach to research. Its hallmark is a quantitative, molecular level understanding of phenomena across a diverse range of disciplines. Reviews the application of quantitative and mathematical methods to help readers understand chemical problems Provides the chemical community with authoritative and critical assessments of the many aspects of physical organic chemistry Covers organic, organometallic, bioorganic, enzymes and materials topics Presents the only regularly published resource for reviews in physical organic chemistry Written by authoritative experts who cover a wide range of topics that require a quantitative, molecular-level understanding of phenomena across a diverse range of disciplines

Applications of MO Theory in Organic Chemistry

Applications of MO Theory in Organic Chemistry

Author: I.G. Csizmadia

Publisher: Elsevier

Published: 2013-09-17

Total Pages: 641

ISBN-13: 148316392X

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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.


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 641 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.