Download or read book Theory and Practice of MO Calculations on Organic Molecules written by I.G. Csizmadia and published by Elsevier. This book was released on 2016-06-23 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt: Progress in Theoretical Organic Chemistry, Volume I: Theory and Practice of MO Calculations on Organic Molecules covers the theories, models, and applications of MO calculations. The book is comprised of 15 chapters that are organized into five sections. The first section provides an introductory discourse. The second section covers the theory of closed electronic shells, while the third section tackles the theory of open electronic shells. The practical aspects of MO computations and the formalisms of Roothaan’s SCF theories are also presented in the book. The text will be of great interest to organic chemists whose work involves the utilization of MO calculations on organic molecules.
Download or read book Advanced Organic Chemistry written by Francis A. Carey and published by Springer Science & Business Media. This book was released on 2006-05-02 with total page 830 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since its original appearance in 1977, Advanced Organic Chemistry has found wide use as a text providing broad coverage of the structure, reactivity and synthesis of organic compounds. The Fourth Edition provides updated material but continues the essential elements of the previous edition. The material in Part A is organized on the basis of fundamental structural topics such as structure, stereochemistry, conformation and aromaticity and basic mechanistic types, including nucleophilic substitution, addition reactions, carbonyl chemistry, aromatic substitution and free radical reactions. The material in Part B is organized on the basis of reaction type with emphasis on reactions of importance in laboratory synthesis. As in the earlier editions, the text contains extensive references to both the primary and review literature and provides examples of data and reactions that illustrate and document the generalizations. While the text assumes completion of an introductory course in organic chemistry, it reviews the fundamental concepts for each topic that is discussed. The Fourth Edition updates certain topics that have advanced rapidly in the decade since the Third Edition was published, including computational chemistry, structural manifestations of aromaticity, enantioselective reactions and lanthanide catalysis. The two parts stand alone, although there is considerable cross-referencing. Part A emphasizes quantitative and qualitative description of structural effects on reactivity and mechanism. Part B emphasizes the most general and useful synthetic reactions. The focus is on the core of organic chemistry, but the information provided forms the foundation for future study and research in medicinal and pharmaceutical chemistry, biological chemistry and physical properties of organic compounds. The New Revised 5th Edition will be available shortly. For details, click on the link in the right-hand column.
Download or read book Quantum Chemistry of Organic Compounds written by Vladimir I. Minkin and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry is the science of substances (today we would say molecules) and their transformations. Central to this science is the complexity of shape and function of its typical representatives. There lies, no longer dependent on its vitalistic antecedents, the rich realm of molecular possibility called organic chemistry. In this century we have learned how to determine the three-dimensional structure of molecules. Now chemistry as whole, and organic chemistry in particular, is poised to move to the exploration of its dynamic dimension, the busy business of transformations or reactions. Oh, it has been done all along, for what else is synthesis? What I mean is that the theoretical framework accom panying organic chemistry, long and fruitfully laboring on a quantum chemical understanding of structure, is now making the first tentative motions toward building an organic theory of reactivity. The Minkin, Simkin, Minyaev book takes us in that direction. It incorporates the lessons of frontier orbital theory and of Hartree-Fock SCF calculations; what chemical physicists have learned about trajectory calculations of selected reactions, and a simplified treatment of all-important solvent effects. It is written by professional, accomplished organic chemists for other organic chemists; it is consistently even-toned in its presentation of contending approaches. And very much up to date. That this contemporary work should emerge from a regional university in a country in which science has been highly centralized and organic chemistry not very modern, invites reflection.
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.
Download or read book Molecular Orbital Theory for Organic Chemists written by Andrew Streitwieser and published by John Wiley & Sons. This book was released on 1961 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Quantum Chemistry written by Tamás Veszprémi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: `Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.
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
Download or read book Modern Trends in Chemistry and Chemical Engineering written by A. K. Haghi and published by CRC Press. This book was released on 2011-12-15 with total page 185 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers a collection of topics that reflect the diversity of modern trends in chemistry and chemical engineering. It presents leading-edge research from some of the brightest and most well known scientists from around the world. Contributions range from new methods to novel applications of existing methods to give readers an understanding of the material and/or structural behavior of new and advanced systems. The book offers a broad scope of new research for academics, researchers, and engineering professionals, which has potential for applications in several disciplines of engineering and science. Topics include: Time evolution of the electronegativity and its various scales and the interrelationship between electronegativity and other periodic parameters The starch nanocomposite and nanoparticles and its biomedical applications The lamination of nanofiber at different temperatures Electrospinning of chitosan (CHT) and how it can be improved by the addition of synthetic materials including carbon nanotubes (CNTs) Smart nanofibers based on nylon 6,6/polyethylene glycol blend Nano-biocomposites with chitosan matrix and carbon nanotubes (CNTs) Polypyrrole-coated polyacrylonitrile electrospun nanofibers Semi-empirical AM-1 studies on porphyrin, which include global reactivity parameters, local reactivity parameters, and atomic charge
Download or read book The Molecular Orbital Theory of Organic Chemistry written by Michael James Steuart Dewar and published by . This book was released on 1969 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Materials Informatics written by Olexandr Isayev and published by John Wiley & Sons. This book was released on 2019-08-08 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides everything readers need to know for applying the power of informatics to materials science There is a tremendous interest in materials informatics and application of data mining to materials science. This book is a one-stop guide to the latest advances in these emerging fields. Bridging the gap between materials science and informatics, it introduces readers to up-to-date data mining and machine learning methods. It also provides an overview of state-of-the-art software and tools. Case studies illustrate the power of materials informatics in guiding the experimental discovery of new materials. Materials Informatics: Methods, Tools and Applications is presented in two parts?Methodological Aspects of Materials Informatics and Practical Aspects and Applications. The first part focuses on developments in software, databases, and high-throughput computational activities. Chapter topics include open quantum materials databases; the ICSD database; open crystallography databases; and more. The second addresses the latest developments in data mining and machine learning for materials science. Its chapters cover genetic algorithms and crystal structure prediction; MQSPR modeling in materials informatics; prediction of materials properties; amongst others. -Bridges the gap between materials science and informatics -Covers all the known methodologies and applications of materials informatics -Presents case studies that illustrate the power of materials informatics in guiding the experimental quest for new materials -Examines the state-of-the-art software and tools being used today Materials Informatics: Methods, Tools and Applications is a must-have resource for materials scientists, chemists, and engineers interested in the methods of materials informatics.
Download or read book Theoretical Chemistry written by R N Dixon and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 150 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Download or read book Theoretical Chemistry Volume 3 written by Richard Newland Dixon and published by Royal Society of Chemistry. This book was released on 1974 with total page 150 pages. Available in PDF, EPUB and Kindle. Book excerpt: This product is not available separately, it is only sold as part of a set. There are 750 products in the set and these are all sold as one entity.
Download or read book Exploring Aspects of Computational Chemistry written by Jean-Marie André and published by Presses universitaires de Namur. This book was released on 1997 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pris ensemble, les deux volumes offrent une introduction théorique et pratique à la chimie quantique statistique. Ce livre s'adresse à un public spécialisé : étudiants de licence, doctorants, chercheurs...
Download or read book Orbital Interactions in Chemistry written by Thomas A. Albright and published by John Wiley & Sons. This book was released on 2013-04-08 with total page 853 pages. Available in PDF, EPUB and Kindle. Book excerpt: Explains the underlying structure that unites all disciplinesin chemistry Now in its second edition, this book explores organic,organometallic, inorganic, solid state, and materials chemistry,demonstrating how common molecular orbital situations arisethroughout the whole chemical spectrum. The authors explore therelationships that enable readers to grasp the theory thatunderlies and connects traditional fields of study withinchemistry, thereby providing a conceptual framework with which tothink about chemical structure and reactivity problems. Orbital Interactions in Chemistry begins by developingmodels and reviewing molecular orbital theory. Next, the bookexplores orbitals in the organic-main group as well as in solids.Lastly, the book examines orbital interaction patterns that occurin inorganic-organometallic fields as well as clusterchemistry, surface chemistry, and magnetism in solids. This Second Edition has been thoroughly revised andupdated with new discoveries and computational tools since thepublication of the first edition more than twenty-five years ago.Among the new content, readers will find: * Two new chapters dedicated to surface science and magneticproperties * Additional examples of quantum calculations, focusing oninorganic and organometallic chemistry * Expanded treatment of group theory * New results from photoelectron spectroscopy Each section ends with a set of problems, enabling readers totest their grasp of new concepts as they progress through the text.Solutions are available on the book's ftp site. Orbital Interactions in Chemistry is written for bothresearchers and students in organic, inorganic, solid state,materials, and computational chemistry. All readers will discoverthe underlying structure that unites all disciplines inchemistry.
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.
Download or read book Molecular Orbital Calculations for Biological Systems written by Anne-Marie Sapse and published by Oxford University Press. This book was released on 1998-11-12 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.
Download or read book Frontier Orbitals and Organic Chemical Reactions written by Ian Fleming and published by John Wiley & Sons. This book was released on 1976-01-01 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides a basic introduction to frontier orbital theory with a review of its applications in organic chemistry. Assuming the reader is familiar with the concept of molecular orbital as a linear combination of atomic orbitals the book is presented in a simple style, without mathematics making it accessible to readers of all levels.
