Computational Organic Chemistry

Author: Steven M. Bachrach
Editor: John Wiley & Sons
ISBN: 9780470148129
File Size: 43,95 MB
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Computational Theoretical Organic Chemistry

Author: Imre G. Csizmadia
Editor: Springer Science & Business Media
ISBN: 9400984723
File Size: 19,65 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.

Exam Prep For Computational Organic Chemistry

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ISBN:
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Experiments In Computational Organic Chemistry

Author: Warren J. Hehre
Editor:
ISBN: 9780964349506
File Size: 13,71 MB
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Applied Theoretical Organic Chemistry

Author: Tantillo Dean J
Editor: World Scientific
ISBN: 1786344106
File Size: 46,69 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 providedChapters are authored by many of world leaders in the field of applied theoretical chemistry

A Laboratory Book Of Computational Organic Chemistry

Author: Warren J. Hehre
Editor:
ISBN: 9780964349551
File Size: 20,23 MB
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Organic Chemistry

Author: Pierre Vogel
Editor: John Wiley & Sons
ISBN: 3527345329
File Size: 43,25 MB
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The know-how about reactivity, reaction mechanisms, thermodynamics and other basics in physical organic chemistry is the key for successful organic reactions. This textbook presents comprehensively this knowledge to the student and to the researcher, too. Includes Q&As.

Computational Organic Chemistry

Author: Daniel John Willenbring
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ISBN:
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Essentials Of Computational Chemistry

Author: Christopher J. Cramer
Editor: John Wiley & Sons
ISBN: 1118712277
File Size: 59,87 MB
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Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Computational Photochemistry

Author: Massimo Olivucci
Editor: Elsevier
ISBN: 9780080455198
File Size: 31,25 MB
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Computational Photochemistry, Volume 16 provides an overview of general strategies currently used to investigate photochemical processes. Whilst contributing to establishing a branch of computational chemistry that deals with the properties and reactivity of photoexcited molecules, the book also provides insight into the conceptual and methodological research lines in computational photochemistry. Packed with examples of applications of modelling of basic photochemical reactions and the computer-aided development of novel materials in the field of photodegradation (paints), photoprotection (sunscreens), color regulation (photochromic devices) and fluorescent probes, this book is particularly useful to anyone interested in the effect of light on molecules and materials. * Provides an overview of computational photochemistry, dealing with principles and applications * Demonstrates techniques that can be used in the computer-aided design of novel photo responsive materials * Written by experts in computational photochemistry

Theoretical Organic Chemistry

Author: C. Párkányi
Editor: Elsevier
ISBN: 9780080542720
File Size: 78,14 MB
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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.

Organic Stereochemistry

Author: Hua-Jie Zhu
Editor: John Wiley & Sons
ISBN: 3527338225
File Size: 50,73 MB
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Adopting a novel approach to the topic by combining theoretical knowledge and practical results, this book presents the most popular and useful computational and experimental methods applied for studying the stereochemistry of chemical reactions and compounds. The text is clearly divided into three sections on fundamentals, spectroscopic and computational techniques, and applications in organic synthesis. The first part provides a brief introduction to the field of chirality and stereochemistry, while the second part covers the different methodologies, such as optical rotation, electronic circular dichroism, vibrational circular dicroism, and Raman spectroscopy. The third section then goes on to describe selective examples in organic synthesis, classified by reaction type, i.e. enantioselective, chemoselective and stereoselective reactions. A final chapter on total synthesis of natural products rounds off the book. A valuable reference for researchers in academia and industry working in the field of organic synthesis, computational chemistry, spectroscopy or medicinal chemistry.

Annual Reports In Computational Chemistry

Author: David C. Spellmeyer
Editor: Elsevier
ISBN: 9780080460307
File Size: 42,79 MB
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Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry. * Broad coverage of computational chemistry and up-to-date information * The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Frontiers In Computational Chemistry Volume 5

Author: Zaheer-Ul-Haq
Editor: Bentham Science Publishers
ISBN: 9811457778
File Size: 49,99 MB
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Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The fifth volume of this series features these six chapters: - Recent Advances and Role of Computational Chemistry in Drug Designing and Development on Viral Diseases - Molecular Modeling Applied to Design of Cysteine Protease Inhibitors – A Powerful Tool for the Identification of Hit Compounds Against Neglected Tropical Diseases - Application of Systems Biology Methods in Understanding the Molecular Mechanism of Signalling Pathways in the Eukaryotic System - Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target - Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry - Frontier Molecular Orbital Approach to the Cycloaddition Reactions

Strategies And Solutions To Advanced Organic Reaction Mechanisms

Author: Andrei Hent
Editor: Academic Press
ISBN: 0128128232
File Size: 19,54 MB
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Strategies and Solutions to Advanced Organic Reaction Mechanisms: A New Perspective on McKillop's Problems builds upon Alexander (Sandy) McKillop's popular text, Solutions to McKillop's Advanced Problems in Organic Reaction Mechanisms, providing a unified methodological approach to dealing with problems of organic reaction mechanism. This unique book outlines the logic, experimental insight and problem-solving strategy approaches available when dealing with problems of organic reaction mechanism. These valuable methods emphasize a structured and widely applicable approach relevant for both students and experts in the field. By using the methods described, advanced students and researchers alike will be able to tackle problems in organic reaction mechanism, from the simple and straight forward to the advanced. Provides strategic methods for solving advanced mechanistic problems and applies those techniques to the 300 original problems in the first publication Replaces reliance on memorization with the understanding brought by pattern recognition to new problems Supplements worked examples with synthesis strategy, green metrics analysis and novel research, where available, to help advanced students and researchers in choosing their next research project

Computational Chemistry

Author: Jeremy Harvey
Editor:
ISBN: 9780198755500
File Size: 79,36 MB
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The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study orresearch.Computational Chemistry provides a user-friendly introduction to this powerful way of characterizing and modelling chemical systems. This primer provides the perfect introduction to the subject, leading the reader through thebasic principles before showing a variety of ways in which computational chemistry is applied in practice to study real molecules, all illustrated by frequent examples.

Computational Advances In Organic Chemistry Molecular Structure And Reactivity

Author: Cemil Ögretir
Editor: Springer Science & Business Media
ISBN: 9401132623
File Size: 33,19 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.

Molecular Modelling

Author: Peter Bladon
Editor: Royal Society of Chemistry
ISBN: 184973352X
File Size: 11,11 MB
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This book is a practical, easy to use guide for readers with limited experience of molecular modelling. It will provide students at the undergraduate and early postgraduate chemistry level with a similar entry to modelling. The needs of independent readers are catered for by the inclusion of instructions for acquiring and setting up a suitable computer. Unlike many other textbooks in this field, the authors avoid extensive discussion around complex mathematical foundations behind the methods, choosing instead to provide the reader with the choice of methods themselves. To further these aims of the book, compact discs are included that provide a comprehensive suite of modelling software and datasets. The continuing interest of the pharmaceutical industry in molecular modelling in early stage drug design is recognized by the inclusion of chapters Medicinal Chemistry and Drug Discovery. There is a chapter on modelling of the solid state, a subject that is also of importance for pharma, where problems due to polymorphism in the crystalline forms of drugs are often encountered in the later design stages.

Organic Chemistry Workbook

Author: Pierre Vogel
Editor: John Wiley & Sons
ISBN: 3527819304
File Size: 51,20 MB
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Provides references and answers to every question presented in the primary Organic Chemistry textbook Successfully achieving chemical reactions in organic chemistry requires a solid background in physical chemistry. Knowledge of chemical equilibria, thermodynamics, reaction rates, reaction mechanisms, and molecular orbital theory is essential for students, chemists, and chemical engineers. The Organic Chemistry presents the tools and models required to understand organic synthesis and enables the efficient planning of chemical reactions. This volume, Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis Workbook, complements the primary textbook?supplying the complete, calculated solutions to more than 800 questions on topics such as thermochemistry, pericyclic reactions, organic photochemistry, catalytic reactions, and more. This companion workbook is indispensable for those seeking clear, in-depth instruction on this challenging subject. Written by prominent experts in the field of organic chemistry, this book: -Works side-by-side with the primary Organic Chemistry textbook -Includes chapter introductions and re-stated questions to enhance efficiency -Features clear illustrations, tables, and figures -Strengthens reader?s comprehension of key areas of knowledge Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis Workbook is a must-have resource for anyone using the primary textbook.

Computational Chemistry

Author: Errol G. Lewars
Editor: Springer Science & Business Media
ISBN: 9048138604
File Size: 60,68 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.