Read Books Online and Download eBooks, EPub, PDF, Mobi, Kindle, Text Full Free.
Quantum Chemistry Of Organic Compounds
Download Quantum Chemistry Of Organic Compounds full books in PDF, epub, and Kindle. Read online Quantum Chemistry Of Organic Compounds ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Book Synopsis Quantum Chemistry of Organic Compounds by : Vladimir I. Minkin
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.
Book Synopsis Quantum Chemistry of Organic Compounds by : Vladimir I. Minkin
Download or read book Quantum Chemistry of Organic Compounds written by Vladimir I. Minkin and published by Springer. This book was released on 1990-10-17 with total page 270 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.
Book Synopsis Theoretical Organic Chemistry by : C. Párkányi
Download or read book Theoretical Organic Chemistry written by C. Párkányi and published by Elsevier. This book was released on 1997-12-09 with total page 621 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.
Book Synopsis Organic Quantum Chemistry Problems by : R. Zahradnik
Download or read book Organic Quantum Chemistry Problems written by R. Zahradnik and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This collection of examples of the application of quantum chemical methods in the study of various chemical problems (main ly in organic chemistry) arose from an arrangement of the ma terials used by the first of the authors in his lectures on organic quantum chemistry and chemical constitution, delivered since 1959 at the Science Department of the Charles University, as well as in courses of quantum chemistry and, finally, in his lectures on the fundamentals of quantum chemistry held in the years 1965-1967 at the universities of Wiirzburg, Groningen, and Giessen, and at the Technical University of Darmstadt. This collection is to be regarded as a supplement to exist ing textbooks on organic quantum chemistry. Whereas the situa tion is satisfactory as far as the number and the standard of text books and monographs in this field are concerned, this cannot be 1 4 said of the collections of examples. Although in some books - a certain number of examples are presented, we believe, in view of the great importance of numerical calculations, that a separate publication of examples would be useful. A similar subject has 5 been dealt with in the recently published book by A. and 0. Julg and in the first part of a trilogy to be published by Heilbronner 6 and Bock.
Book Synopsis Organic Quantum Chemistry Problems by : R. Zahradnik
Download or read book Organic Quantum Chemistry Problems written by R. Zahradnik and published by . This book was released on 1972-01-01 with total page 236 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Quantum Chemistry Aided Design of Organic Polymers by : Jean-Marie André
Download or read book Quantum Chemistry Aided Design of Organic Polymers written by Jean-Marie André and published by World Scientific. This book was released on 1991-01-25 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended for those who are interested in understanding the electronic structure and properties of polymers. The scope of the book is to provide the non-specialist reader with a comprehensive and unified description: (i) of quantum mechanical methods, mainly originating from quantum chemistry, to calculate the electronic properties of polymers, (ii) of their use for interpreting and predicting results in fields where the electronic structure is playing an important role, like the electrical conductivity and the non linear optical properties of conjugated polymers. It will also serve as a reference book to lecture graduate students on the electronic structure of polymers or more generally of quasi-one dimensional materials. In this framework, it is worth stressing that the quantum theory of polymers bridges the gap between chemistry and physics. Since no book of this kind involving a strong interaction between theoretical and experimental concepts is available at the moment, it will also meet a need for a timely monograph in a field of important and fast growing interest. Contents:The Band Theory of PolymersThe Computational Machinery of Band Theory of PolymersQuantum Approach to Electrical Conduction Phenomena in Conjugated Organic PolymersQuantum Chemistry Aided Design of Chains for Optoelectronics Readership: Theoretical chemists, physicists, materials scientists, solid state physicists, condensed matter physicists and physical chemists. Keywords:Quantum Chemistry;Polymers;Ab Initio Calculations;Novel Materials;Conducting Polymers;Semiconducting Polymers;Nonlinear Optics;Electron Spectroscopy;Organic Solid State;Electronic Structure of Polymers;Conjugated Polymers;Ab Initio Methods;Semiempirical Methods;Band Structure Calculations;Valence Effective Hamiltonian MethodReview: “… offers a good review of quantum mechanics as applied to the study of the electronic and optical properties of polymers … the discussions are clear and concise and easily understood. As high-performance computers become more available, calculations of the type described in this book will become an integral part of advanced materials research.” American Scientist
Book Synopsis Computational Organic Chemistry by : Steven M. Bachrach
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.
Book Synopsis Quantum Chemical Approach for Organic Ferromagnetic Material Design by : Yuriko Aoki
Download or read book Quantum Chemical Approach for Organic Ferromagnetic Material Design written by Yuriko Aoki and published by Springer. This book was released on 2016-12-20 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt: This brief provides an overview of theoretical research in organic ferromagnetic material design using quantum chemical approaches based on molecular orbital theory from primary Hückel to ab initio levels of theory. Most of the content describes the authors’ approach to identify simple and efficient guidelines for magnetic design, which have not been described in other books. Individual chapters cover quantum chemistry methods that may be used to find hydrocarbon systems with degenerate non-bonding molecular orbitals that interact with each other, to identify high-spin-preferred systems using an analytical index that allows for simple design of high-spin systems as well as to analyze the effect of high-spin stability through orbital interactions. The extension of these methods to large systems is discussed.This book is a valuable resource for students and researchers who are interested in quantum chemistry related to magnetic property.
Book Synopsis Quantum Chemical Calculations of Surfaces and Interfaces of Materials by : Vladimir A. Basiuk
Download or read book Quantum Chemical Calculations of Surfaces and Interfaces of Materials written by Vladimir A. Basiuk and published by . This book was released on 2009 with total page 447 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :Ralph E. Christoffersen Publisher :Springer Science & Business Media ISBN 13 :1468463608 Total Pages :698 pages Book Rating :4.4/5 (684 download)
Book Synopsis Basic Principles and Techniques of Molecular Quantum Mechanics by : Ralph E. Christoffersen
Download or read book Basic Principles and Techniques of Molecular Quantum Mechanics written by Ralph E. Christoffersen and published by Springer Science & Business Media. This book was released on 2013-03-08 with total page 698 pages. Available in PDF, EPUB and Kindle. Book excerpt: New textbooks at all levels of chemistry appear with great regularity. Some fields like basic biochemistry, organic reaction mechanisms, and chemical thermody namics are well represented by many excellent texts, and new or revised editions are published sufficiently often to keep up with progress in research. However, some areas of chemistry, especially many of those taught at the graduate level, suffer from a real lack of up-to-date textbooks. The most serious needs occur in fields that are rapidly changing. Textbooks in these subjects usually have to be written by scientists actually involved in the research which is advancing the field. It is not often easy to persuade such individuals to set time aside to help spread the knowledge they have accumulated. Our goal, in this series, is to pinpoint areas of chemistry where recent progress has outpaced what is covered in any available textbooks, and then seek out and persuade experts in these fields to produce relatively concise but instructive introductions to their fields. These should serve the needs of one semester or one quarter graduate courses in chemistry and biochemistry. In some cases, the availability of texts in active research areas should help stimulate the creation of new courses. New York, New York CHARLES R. CANTOR Preface This book is not a traditional quantum chemistry textbook. Instead, it represents a concept that has evolved from teaching graduate courses in quantum chemistry over a number of years, and encountering students with diverse backgrounds.
Book Synopsis Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy by : S. Langhoff
Download or read book Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy written by S. Langhoff and published by Springer. This book was released on 2012-10-12 with total page 449 pages. Available in PDF, EPUB and Kindle. Book excerpt: The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations. While new developments in theory are discussed to some extent, the major emphasis is on a comparison of calculated properties with experiment. This focus is similar to the one taken in a book, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, edited by Rodney Bartlett (Reidel, 1984). However, the phenomenal improvement in both theoretical methods and computer architecture have made it possible to obtain accurate results for rather large molecular systems. This is perhaps best illustrated in this volume by the chapter entitled `Spectroscopy of Large Organic Molecules' by Bjorn Roos and coworkers. For example, the electronic spectra of the nucleic acid base monomer structures shown on the front cover have been obtained using a fully correlated ab initio study. For researchers, teachers and students in chemistry and physics.
Book Synopsis Experimental Quantum chemistry by : Peter Hedvig
Download or read book Experimental Quantum chemistry written by Peter Hedvig and published by Elsevier. This book was released on 2012-12-02 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: Experimental Quantum Chemistry is a comprehensive account of experimental quantum chemistry and covers topics ranging from basic quantum theory to atoms and ions, photons, electrons, and positrons. Nuclei, molecules, and free radicals are also discussed. This volume is comprised of eight chapters and begins with an overview of the basic experiments and ideas leading to the development of quantum theory, with special emphasis on the problems of chemistry. The main properties of electromagnetic radiation are then considered, along with the most important relations of electrons and positrons in chemistry; the quantum theory of isolated atoms and ions; the structure of nuclei and the main applications to organic chemistry; and the chemical structure and reactivity of molecules. The theoretical and experimental aspects of interpreting free radical structures on the basis of the molecular orbital and valence bond theories are also explored. The final chapter is devoted to the chemistry of the organic solid state, paying particular attention to the structure and molecular mobilities of organic solids, collective crystal states (excitons, phonons, and polaritons), energy transfer processes, and reactions in the solid state. This book should be of interest to physicists and organic chemists.
Book Synopsis Introductory Organic Chemistry and Hydrocarbons by : Caio Lima Firme
Download or read book Introductory Organic Chemistry and Hydrocarbons written by Caio Lima Firme and published by CRC Press. This book was released on 2019-08-28 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: A novel proposal for teaching organic chemistry based on a broader and simplified use of quantum chemistry theories and notions of some statistical thermodynamic concepts aiming to enrich the learning process of the organic molecular properties and organic reactions. A detailed physical chemistry approach to teach organic chemistry for undergraduate students is the main aim of this book. A secondary objective is to familiarize undergraduate students with computational chemistry since most of illustrations of optimized geometries (plus some topological graphs) and information is from quantum chemistry outputs which will also enable students to obtain a deeper understanding of organic chemistry.
Download or read book Quantum Chemistry written by David B Cook and published by World Scientific Publishing Company. This book was released on 2012-02-20 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a presentation of a qualitative theory of chemical bonding, stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to “rationalise” the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, inorganic, and physical chemistry. Each chapter has an Assignment Section containing “problems” which might be usefully attempted to improve the understanding of the new material in that chapter. The new edition has had several appendices added which give support to concepts which, if included in the main text, would have hindered the main thrust of the presentation. These new appendices are an attempt to clarify oversights and errors which have been tacitly ignored and which have now become part of the conventional wisdom.
Book Synopsis Quantum Chemistry of Solids by : Robert A. Evarestov
Download or read book Quantum Chemistry of Solids written by Robert A. Evarestov and published by Springer Science & Business Media. This book was released on 2007-08-16 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.
Book Synopsis Interpretation of Mass Spectra of Organic Compounds by : Mynard Hamming
Download or read book Interpretation of Mass Spectra of Organic Compounds written by Mynard Hamming and published by Elsevier. This book was released on 2012-12-02 with total page 709 pages. Available in PDF, EPUB and Kindle. Book excerpt: Interpretation of Mass Spectra of Organic Compounds outlines the basic instrumentation, sample handling techniques, and procedures used in the interpretation of mass spectra of organic compounds. The fundamental concepts of ionization, fragmentation, and rearrangement of ions as found in mass spectra are covered in some detail, along with the rectangular array and interpretation maps. Computerization of mass spectral data is also discussed. This book consists of nine chapters and begins with a historical overview of mass spectrometry and a discussion on some important developments in the field, along with a summary of interpretation objectives and methods. The following chapters focus on instruments, ion sources, and detectors; recording of the mass spectrum and the instrumental and sample variables affecting the mass spectrum; sample introduction systems; and fragmentation reactions. Correlations as applied to interpretations are also considered, with emphasis on applications of the branching rule as well as beta-bond and alpha-bond cleavages. Example interpretations, calculations, data-processing procedures, and computer programs are included. This monograph is intended for organic chemists, biochemists, mass spectroscopists, technicians, managers, and others concerned with the whys and wherefores of mass spectrometry.
Book Synopsis Modern Electronic Structure Theory and Applications in Organic Chemistry by : Ernest R Davidson
Download or read book Modern Electronic Structure Theory and Applications in Organic Chemistry written by Ernest R Davidson and published by World Scientific. This book was released on 1997-10-31 with total page 388 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume focuses on the use of quantum theory to understand and explain experiments in organic chemistry. High level ab initio calculations, when properly performed, are useful in making quantitative distinctions between various possible interpretations of structures, reactions and spectra. Chemical reasoning based on simpler quantum models is, however, essential to enumerating the likely possibilities. The simpler models also often suggest the type of wave function likely to be involved in ground and excited states at various points along reaction paths. This preliminary understanding is needed in order to select the appropriate higher level approach since most higher level models are designed to describe improvements to some reasonable zeroth order wave function. Consequently, most of the chapters in this volume begin with experimental facts and model functions and then progress to higher level theory only when quantitative results are required. In the first chapter, Zimmerman discusses a wide variety of thermal and photochemical reactions of organic molecules. Gronert discusses the use of ab initio calculations and experimental facts in deciphering the mechanism of β-elimination reactions in the gas phase. Bettinger et al focus on carbene structures and reactions with comparison of the triplet and singlet states. Next, Hrovat and Borden discuss more general molecules with competitive triplet and singlet contenders for the ground state structure. Cave explains the difficulties and considerations involved with many of the methods and illustrates the difficulties by comparing with the UV spectra of short polyenes. Jordan et al discuss long-range electron transfer using model compounds and model Hamiltonians. Finally, Hiberty discusses the breathing orbital valence bond model as a different approach to introducing the crucial σπ correlation that is known to be important in organic reactions. Contents:Some Theoretical Applications to Organic Chemistry (H E Zimmerman)Ab Initio Studies of Elimination Reaction Mechanisms (S Gronert)Computational Analyses of Prototype Carbene Structures and Reactions (H F Bettinger et al.)Violations of Hund's Rule in Organic Diradicals — Where to Look for Violations and How to Identify Them (D A Hrovat & W T Borden)Ab Initio Methods for the Description of Electronically Excited States: Survey of Methods and Selected Results (R J Cave)Long-Range Intramolecular Interactions: Implications for Electron Transfer (K D Jordan et al.)The Breathing Orbital Valence Bond Method (P C Hiberty) Readership: Graduate and postgraduate students in organic chemistry. keywords:Electronic Structure;Organic Chemistry;Reaction Mechanisms;Carbene Structures;Diradicals;Excited States;Long-Range Interaction;Valence Bond Theory;Molecular Orbitals
