Download or read book Density Functional Theory written by Roman F. Nalewajski and published by . This book was released on 1996 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Organic Reaction Mechanisms 2010 written by A. C. Knipe and published by John Wiley & Sons. This book was released on 2012-10-10 with total page 762 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic Reaction Mechanisms 2010, the 46th annual volume in this highly successful and unique series, surveys research on organic reaction mechanisms described in the available literature dated 2010. It details the latest progress in a wide range of classes of organic reaction mechanisms, including reactions of different compounds and acids and their derivatives, oxidation and reduction, aliphatic substitutions, elimination reactions, and molecular rearrangements, to name a few. An experienced team of authors compiled these reviews, ensuring the quality of selection and presentation.

Download or read book Electron Density written by Pratim Kumar Chattaraj and published by John Wiley & Sons. This book was released on 2024-09-30 with total page 613 pages. Available in PDF, EPUB and Kindle. Book excerpt: Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.

Download or read book Organic Reactions Volume 70 written by Larry E. Overman and published by John Wiley & Sons. This book was released on 2008-03-28 with total page 667 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic Reactions is a collection of chapters, each devoted to a single reaction or a definitive phase of a reaction of wide applicability, with particular attention given to limitations, interfering influences, effects of structure, and the selection of experimental techniques. Volume 70 includes two chapters, the first takes a look at the Catalytic Asymmetric Strecker Reaction, the second at the Synthesis of Phenols and Quinones via Fischer Carbene Complexes. Includes tables that contain all possible examples of the reactions under consideration Each reaction is fully referenced to the primary literature

Download or read book Computational Materials Chemistry written by L.A. Curtiss and published by Springer Science & Business Media. This book was released on 2006-01-16 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other “layering” methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C.

Download or read book A Chemist s Guide to Density Functional Theory written by Wolfram Koch and published by Wiley-VCH. This book was released on 2000-04-13 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text provides a detailed discussion of the merits and difficulties of DFT calculations and presents a section with explicit examples of the most important quantum chemical applications.

Download or read book Journal written by American Chemical Society and published by . This book was released on 2001 with total page 1356 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Applications of Domino Transformations in Organic Synthesis Volume 1 written by Prof. Scott A. Snyder and published by Thieme. This book was released on 2015-11-18 with total page 1121 pages. Available in PDF, EPUB and Kindle. Book excerpt: The rapid pace of evolution in domino, or cascade-based transformations has revolutionized the practice of chemical synthesis for the creation of natural products, designed molecules, and pharmaceuticals. "Science of Synthesis: Applications of Domino Transformations in Organic Synthesis" explores the topic thoroughly and systematically, serving as the basis for practical applications and future research. The 2-volume set presents the cutting-edge in terms of design, strategy, and experimental procedures, leading to multiple events being accomplished within a single reaction vessel. The content is organized by the core type of reaction used to initiate the event, be it a pericyclic reaction, a metal-mediated transformation, radical chemistry, or an acid-induced cascade among many others. Volume 1 covers polyene/cation-pi cyclizations, metathesis, radical, and metal-mediated reactions, and non-radical skeletal rearrangements.

Download or read book Canadian Journal of Chemistry written by and published by . This book was released on 2004 with total page 646 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Organic Reaction Mechanisms 2012 written by A. C. Knipe and published by John Wiley & Sons. This book was released on 2015-04-14 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic Reaction Mechanisms 2012, the 48th annual volume in this highly successful and unique series, surveys research on organic reaction mechanisms described in the available literature dated 2012. The following classes of organic reaction mechanisms are comprehensively reviewed: Reaction of Aldehydes and Ketones and their Derivatives Reactions of Carboxylic, Phosphoric, and Sulfonic Acids and their Derivatives Oxidation and Reduction Carbenes and Nitrenes Nucleophilic Aromatic Substitution Electrophilic Aromatic Substitution Carbocations Nucleophilic Aliphatic Substitution Carbanions and Electrophilic Aliphatic Substitution Elimination Reactions Polar Addition Reactions Cycloaddition Reactions Molecular Rearrangements An experienced team of authors compiled these reviews, ensuring the quality of selection and presentation.

Download or read book Theoretical Aspects of Chemical Reactivity written by and published by Elsevier. This book was released on 2006-11-14 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical Aspects of Chemical Reactivity provides a broad overview of recent theoretical and computational advancements in the field of chemical reactivity. Contributions have been made by a number of leaders in the field covering theoretical developments to applications in molecular systems and clusters. With an increase in the use of reactivity descriptors, and fundamental theoretical aspects becoming more challenging, this volume serves as an interesting overview where traditional concepts are revisited and explored from new viewpoints, and new varieties of reactivity descriptors are proposed. Includes applications in the frontiers of reactivity principles, and introduces dynamic and statistical viewpoints to chemical reactivity and challenging traditional concepts such as aromaticity. * Written by specialists in the field of chemical reactivity* An authoritative overview of the research and progress * An essential reference material for students

Download or read book Steric and Stereoelectronic Effects in Organic Chemistry written by Veejendra K. Yadav and published by Springer Nature. This book was released on 2021-07-01 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this second edition, the author has thoroughly updated each chapter and expanded the content with addition of three new chapters. This book comments on several key aspects of stereochemical control of organic reactions in measured detail to allow the reader easily grasp these concepts. In addition, emphasis is given to key information and important aspects of steric and stereoelectronic effects and their control on conformational profile and reactivity features. This book is not only an indispensable resource for advanced undergraduate and graduate students studying the stereochemical aspects of organic reactions, but also a good reference book for all organic chemists in both industry and academia.

Download or read book Chemical Abstracts written by and published by . This book was released on 2002 with total page 2668 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Organic Syntheses Based on Name Reactions and Unnamed Reactions written by Alfred Hassner and published by Elsevier. This book was released on 2013-10-22 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt: Synthetically useful organic reactions or reagents are often referred to by the name of the discoverer(s) or developer(s). Older name reactions are described in text books, but more recently developed synthetically useful reactions that may have been associated occasionally with a name are not always well known. For neither of the above are experimental procedures or references easy to find. In this monograph approximately 500 name reactions are included, of which over 200 represent newer name reactions and modern reagents. Each of these reactions are extremely useful for the contemporary organic chemistry researcher in industry or academic institutions. This book provides the information in an easily accessible form. In addition to seminal references and reviews, one or more examples for each name reaction are provided and a complete typical experimental procedure is included, to enable the student or researcher to immediately evaluate reaction conditions. Besides an alphabetical listing of reactions and reagents, cross references permit the organic practitioner to find those name reactions or reagents that enable specific transformations, such as, conversion of amines to nitriles, stereoselective reduction, fluoroalkylation, phenol alkynylation, asymmetric syntheses, allylic alkylation, nucleoside synthesis, cyclopentanation, hydrozirconation, to name a few. Emphasis has been placed on stereoselective and regioselective transformations as well as on enantioselective processes. The listing of reactions and reagents is supported by four indexes.

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 Orbital Interaction Theory of Organic Chemistry written by Arvi Rauk and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.

Download or read book Organic Reaction Mechanisms 2003 written by A. C. Knipe and published by John Wiley & Sons. This book was released on 2007-03-13 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: The only book series to summarize the latest progress on organic reaction mechanisms, Organic Reaction Mechanisms, 2003 surveys the development in understanding of the main classes of organic reaction mechanisms reported in the primary scientific literature in 2003. The 39th annual volume in this highly successful series highlights mechanisms of stereo-specific reactions. Reviews are compiled by a team of experienced editors and authors, allowing advanced undergraduates, graduate students, postdocs, and chemists to rely on the volume's continuing quality of selection and presentation.