Applied Theoretical Organic Chemistry

Download Read Online Applied Theoretical Organic Chemistry book
Author: Tantillo Dean J
Publisher: World Scientific
ISBN: 1786344106
Size: 55.84 MB
Format: PDF, ePub, Docs
View: 254

Applied Theoretical Organic Chemistry by Tantillo Dean J


Original Title: Applied Theoretical Organic Chemistry

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 provided Chapters are authored by many of world leaders in the field of applied theoretical chemistry

Theoretical Organic Chemistry

Download Read Online Theoretical Organic Chemistry book
Author: C. Párkányi
Publisher: Elsevier
ISBN: 9780080542720
Size: 44.17 MB
Format: PDF, Mobi
View: 2182

Theoretical Organic Chemistry by C. Párkányi


Original Title: Theoretical Organic Chemistry

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

Download Read Online Introduction To Theoretical Organic Chemistry And Molecular Modelling book
Author: William B. Smith
Publisher: Wiley-VCH
ISBN: 9780471186434
Size: 68.88 MB
Format: PDF, Mobi
View: 5927

Introduction To Theoretical Organic Chemistry And Molecular Modelling by William B. Smith


Original Title: Introduction To Theoretical Organic Chemistry And Molecular Modelling

"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.

Computational Theoretical Organic Chemistry

Download Read Online Computational Theoretical Organic Chemistry book
Author: Imre G. Csizmadia
Publisher: Springer Science & Business Media
ISBN: 9400984723
Size: 48.71 MB
Format: PDF, ePub, Mobi
View: 4436

Computational Theoretical Organic Chemistry by Imre G. Csizmadia


Original Title: Computational Theoretical Organic Chemistry

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.

Applications Of Mo Theory In Organic Chemistry

Download Read Online Applications Of Mo Theory In Organic Chemistry book
Author: I.G. Csizmadia
Publisher: Elsevier
ISBN: 148316392X
Size: 61.69 MB
Format: PDF, ePub, Mobi
View: 679

Applications Of Mo Theory In Organic Chemistry by I.G. Csizmadia


Original Title: Applications Of Mo Theory In Organic Chemistry

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.

Computational Theoretical Organic Chemistry

Download Read Online Computational Theoretical Organic Chemistry book
Author: Imre G. Csizmadia
Publisher: Springer Science & Business Media
ISBN: 9400984723
Size: 29.92 MB
Format: PDF, ePub
View: 6058

Computational Theoretical Organic Chemistry by Imre G. Csizmadia


Original Title: Computational Theoretical Organic Chemistry

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.

Recent Books :