Download or read book Theoretical and Experimental Studies of Reactive Organic Molecules written by Kaleen Marie Konrad and published by . This book was released on 2006 with total page 276 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Theoretical and Experimental Studies on Strained Organic Molecules written by Kimberly J. Daoust and published by . This book was released on 1996 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Reactive Intermediates in Organic Chemistry written by Maya Shankar Singh and published by John Wiley & Sons. This book was released on 2014-01-22 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most reactions in organic chemistry do not proceed in a single step but rather take several steps to yield the desired product. In the course of these multi-step reaction sequences, short-lived intermediates can be generated that quickly convert into other intermediates, reactants, products or side products. As these intermediates are highly reactive, they cannot usually be isolated, but their existence and structure can be proved by theoretical and experimental methods. Using the information obtained, researchers can better understand the underlying reaction mechanism of a certain organic transformation and thus develop novel strategies for efficient organic synthesis. The chapters are clearly structured and are arranged according to the type of intermediate, providing information on the formation, characterization, stereochemistry, stability, and reactivity of the intermediates. Additionally, representative examples and a problem section with different levels of difficulty are included for self-testing the newly acquired knowledge. By providing a deeper understanding of the underlying concepts, this is a musthave reference for PhD and Master Students in organic chemistry, as well as a valuable source of information for chemists in academia and industry working in the field. It is also ideal as primary or supplementary reading for courses on organic chemistry, physical organic chemistry or analytical chemistry.
Download or read book Chemical Reactivity in Confined Systems written by Pratim Kumar Chattaraj and published by John Wiley & Sons. This book was released on 2021-08-23 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: An insightful analysis of confined chemical systems for theoretical and experimental scientists Chemical Reactivity in Confined Systems: Theory and Applications presents a theoretical basis for the molecular phenomena observed in confined spaces. The book highlights state-of-the-art theoretical and computational approaches, with a focus on obtaining physically relevant clarification of the subject to enable the reader to build an appreciation of underlying chemical principles. The book includes real-world examples of confined systems that highlight how the reactivity of atoms and molecules change upon encapsulation. Chapters include discussions on recent developments related to several host-guest systems, including cucurbit[n]uril, ExBox+4, clathrate hydrates, octa acid cavitand, metal organic frameworks (MOFs), covalent organic frameworks (COFs), zeolites, fullerenes, and carbon nanotubes. Readers will learn how to carry out new calculations to understand the physicochemical behavior of confined quantum systems. Topics covered include: A thorough introduction to global reactivity descriptors, including electronegativity, hardness, and electrophilicity An exploration of the Fukui function, as well as dual descriptors, higher order derivatives, and reactivity through information theory A practical discussion of spin dependent reactivity and temperature dependent reactivity Concise treatments of population analysis, reaction force, electron localization functions, and the solvent effect on reactivity Perfect for academic researchers and graduate students in theoretical and computational chemistry and confined chemical systems, Chemical Reactivity in Confined Systems: Theory and Applications will also earn a place in the libraries of professionals working in the areas of catalysis, supramolecular chemistry, and porous materials.
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 Theory and Practice in the Organic Laboratory written by John A. Landgrebe and published by Brooks Cole. This book was released on 1993 with total page 616 pages. Available in PDF, EPUB and Kindle. Book excerpt: Integrating 52 microscale and standard scale procedures and experiments, this comprehensive organic laboratory text allows all schools-even those that cannot afford a large investment in commercial kits-to do effective microscale experiments. You'll also find standard scale experiments that expose students to techniques and apparatus. This edition covers treatment of safety and hazardous waste disposal; coverage of laboratory techniques for the handling, synthesis, separation, and purification of organic compounds; and inclusion of spectroscopic methods for the identification of compounds.
Download or read book Organometallic Bonding and Reactivity written by J.M. Brown and published by Springer Science & Business Media. This book was released on 1999-09-20 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by experts and pioneers in the field, the volume addresses state-of-the-art theoretical and experimental methodologies applicable to fundamental problems of structure and reactivity of organometallic compounds. The principles of ab initio and density functional theory, as well as integrated force field/quantum chemistry approaches are outlined, with particular emphasis on their applicability to transition metal organometallic molecules and their reactions. Specific case studies, spanning a range from static structural aspects to molecular structure dynamics, reaction mechanisms and catalytic cycles illustrate the power of modern quantum chemistry for organometallics. Experimental properties of organometallic systems, derived from gas phase organometallic chemistry as well as solid state structural chemistry provide deep and complementary insights into the fundamentals of the chemistry of the metal-carbon bond.
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.
Download or read book Experimental and Theoretical Investigations in Understanding the Fate of Organic Compounds in Aqueous Phase Advanced Oxidation Processes written by and published by . This book was released on 2017 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract : Advanced oxidation processes (AOPs) are attractive and promising technologies to control new and emerging organic chemicals in natural waterways and engineered water treatment processes. Highly reactive hydroxyl radicals (HO•) are produced in AOPs and destroy hazardous organic compounds via the complicated radical reactions. A number of experimental studies in the literature revealed that peroxyl radical reactions are the key reaction mechanisms to understand the complete fate of organic compounds degradation. In this study, we use a combination of experimental and theoretical approaches to understand multi-channel multi-steps peroxyl radical reaction pathways and kinetics in two types of AOPs: Ultraviolet (UV) light combined with Hydrogen peroxide (UV/H2O2) and UV combined with free Chlorine. We use ab initio quantum mechanical calculations to understand the kinetics and thermodynamic properties of the elementary reactions. The elementary reactions and associated rate constants are used to simulate the concentration profiles of parent compound and byproducts over time using ordinary differential equation numerical solvers. Finally, the predicted concentration profiles are compared to those that are obtained from the laboratory bench-scale experiments and/or past work reported in the literature.
Download or read book Theoretical Organic Chemistry written by Cyril Párkányi and published by Elsevier Science Serials. This book was released on 1998 with total page 622 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.
Download or read book Theory of Organic Reactions written by N. D. Epiotis and published by Springer. This book was released on 2011-10-25 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-04-07 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties 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 to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
Download or read book Cyclopropanes in Organic Synthesis written by Oleg G. Kulinkovich and published by John Wiley & Sons. This book was released on 2015-11-02 with total page 428 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is a practical guidebook about cyclopropanes that thoroughly surveys derivatives and transformations, synthetic methods, and experimental efficiency as a gateway for further research and development in the field. • Provides comprehensive lists and synthetically-oriented synopses of cyclopropane chemistry review references along with publication data on applications in the syntheses of natural and related biologically active compounds • Acts as a resource to help readers better understand cyclopropane applications for the efficient realization of synthetically important organic transformations and popular experimental procedures • Includes new developments and up-to-date information that will lead to original methodologies for complex organic synthesis • Stresses universality, flexibility, and experimental efficiency of a strategy based on preparing cyclopropane derivatives and performing ring cleavage reactions with inexpensive reagents • Focuses on the synthetic potential of cyclopropane applications, for example the synthesis of natural compounds and other target-oriented syntheses via cyclopropane intermediaries, as well on their planning by retrosynthetic analysis
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1978 with total page 1018 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Guide to Programs written by National Science Foundation (U.S.) and published by . This book was released on 1998 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Electrostatic Potentials written by J.S. Murray and published by Elsevier. This book was released on 1996-11-22 with total page 681 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons. This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.
Download or read book Organic Chemistry written by Pierre Vogel and published by John Wiley & Sons. This book was released on 2019-10-07 with total page 1382 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides the background, tools, and models required to understand organic synthesis and plan chemical reactions more efficiently Knowledge of physical chemistry is essential for achieving successful chemical reactions in organic chemistry. Chemists must be competent in a range of areas to understand organic synthesis. Organic Chemistry provides the methods, models, and tools necessary to fully comprehend organic reactions. Written by two internationally recognized experts in the field, this much-needed textbook fills a gap in current literature on physical organic chemistry. Rigorous yet straightforward chapters first examine chemical equilibria, thermodynamics, reaction rates and mechanisms, and molecular orbital theory, providing readers with a strong foundation in physical organic chemistry. Subsequent chapters demonstrate various reactions involving organic, organometallic, and biochemical reactants and catalysts. Throughout the text, numerous questions and exercises, over 800 in total, help readers strengthen their comprehension of the subject and highlight key points of learning. The companion Organic Chemistry Workbook contains complete references and answers to every question in this text. A much-needed resource for students and working chemists alike, this text: -Presents models that establish if a reaction is possible, estimate how long it will take, and determine its properties -Describes reactions with broad practical value in synthesis and biology, such as C-C-coupling reactions, pericyclic reactions, and catalytic reactions -Enables readers to plan chemical reactions more efficiently -Features clear illustrations, figures, and tables -With a Foreword by Nobel Prize Laureate Robert H. Grubbs Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis is an ideal textbook for students and instructors of chemistry, and a valuable work of reference for organic chemists, physical chemists, and chemical engineers.
