computational organic chemistry

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Computational Organic Chemistry

Author : Steven M. Bachrach
ISBN : 9781118671221
Genre : Science
File Size : 58. 17 MB
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The Second Edition demonstrates how computationalchemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’shighly acclaimed Computational Organic Chemistry reflectsthe tremendous advances in computational methods since thepublication of the First Edition, explaining how theseadvances have shaped our current understanding of organicchemistry. Readers familiar with the First Edition willdiscover new and revised material in all chapters, including newcase studies and examples. There’s also a new chapterdedicated to computational enzymology that demonstrates howprinciples of quantum mechanics applied to organic reactions can beextended to biological systems. Computational Organic Chemistry covers a broad range ofproblems and challenges in organic chemistry where computationalchemistry has played a significant role in developing new theoriesor where it has provided additional evidence to supportexperimentally derived insights. Readers do not have to be expertsin quantum mechanics. The first chapter of the book introduces allof the major theoretical concepts and definitions of quantummechanics followed by a chapter dedicated to computed spectralproperties 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 tounderstand enzymes. The book features interviews with preeminentcomputational chemists, underscoring the role of collaboration indeveloping new science. Three of these interviews are new to thisedition. Readers interested in exploring individual topics in greaterdepth should turn to the book’s ancillary websitewww.comporgchem.com, which offers updates and supportinginformation. Plus, every cited article that is available inelectronic form is listed with a link to the article.

Computational Advances In Organic Chemistry Molecular Structure And Reactivity

Author : Cemil Ögretir
ISBN : 9789401132626
Genre : Science
File Size : 27. 57 MB
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The lecturers as well as the participants came from varied scientific backgrOlUldsfor the NATO -Advanced Study Institute (ASDheld atAltinoluk, Edremit. Turkey during the period of July 31 -August 12 1989. The lecturers were University Professors from the USA, Canada, England, C'-.ermany, France and Spain and they covered a broad spectrwn of specialities from methodology t.o appications. On the other hand students coming from the various NATO countries arrived with an inhomogeneous background to absorb the broad spectnUIl of material covered by the lecturers. However, by the end of the two week period of the ASI, that initial difference in scientific background had been reduced substantially . The lecturers had covered subject matters from the most fundamental to the most applied aspects of theoretical and computational organic chemistry. The lectures were argnmented with tutorial sessions and computational laboratory led by a small group of carefnlly selected tutors. Overall, this NATO -ASI was a ~at success and the Editors are hopeful that the present volume will communicate the scientific success and will radiate the intellectual spirit of the meeting.

A Laboratory Book Of Computational Organic Chemistry

Author : Warren J. Hehre
ISBN : 0964349558
Genre : Chemistry, Organic
File Size : 22. 25 MB
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Computational Theoretical Organic Chemistry

Author : Imre G. Csizmadia
ISBN : 9789400984721
Genre : Science
File Size : 36. 31 MB
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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.

Experiments In Computational Organic Chemistry

Author : Warren J. Hehre
ISBN : 0964349507
Genre : Science
File Size : 49. 16 MB
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Computational Organic Chemistry

Author : Madhukar G. Kasar
ISBN : 9350303124
Genre :
File Size : 21. 58 MB
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Applied Theoretical Organic Chemistry

Author : Tantillo Dean J
ISBN : 9781786344106
Genre : Science
File Size : 48. 68 MB
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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 provided Chapters are authored by many of world leaders in the field of applied theoretical chemistry

Computational Chemistry

Author : Errol G. Lewars
ISBN : 9789048138623
Genre : Science
File Size : 72. 87 MB
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This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

Electronic Effects In Organic Chemistry

Author : Barbara Kirchner
ISBN : 9783662435823
Genre : Science
File Size : 53. 30 MB
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The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students

Theoretical And Computational Aspects Of Magnetic Organic Molecules

Author : Sambhu N. Datta
ISBN : 9781908977229
Genre : Science
File Size : 40. 41 MB
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Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials. This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances. The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets.

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