Theory And Practice Of Mo Calculations On Organic Molecules

Author : I.G. Csizmadia
Publisher : Elsevier
ISBN 13 : 1483100863
Total Pages : 388 pages
Book Rating : 4.69/5 ( download)

DOWNLOAD NOW!

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.

Author : Francis A. Carey
Publisher : Springer Science & Business Media
ISBN 13 : 0306468565
Total Pages : 830 pages
Book Rating : 4.68/5 ( download)

DOWNLOAD NOW!

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.

Author : Vladimir I. Minkin
Publisher : Springer Science & Business Media
ISBN 13 : 3642756794
Total Pages : 281 pages
Book Rating : 4.95/5 ( download)

DOWNLOAD NOW!

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.

Author : I.G. Csizmadia
Publisher : Elsevier
ISBN 13 : 148316392X
Total Pages : 640 pages
Book Rating : 4.25/5 ( download)

DOWNLOAD NOW!

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 640 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.

Author : Michael James Steuart Dewar
Publisher :
ISBN 13 :
Total Pages : 520 pages
Book Rating : 4.39/5 ( download)

DOWNLOAD NOW!

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:

Author : Andrew Streitwieser
Publisher : John Wiley & Sons
ISBN 13 :
Total Pages : 520 pages
Book Rating : 4.23/5 ( download)

DOWNLOAD NOW!

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:

Author : Tamás Veszprémi
Publisher : Springer Science & Business Media
ISBN 13 : 1461541891
Total Pages : 381 pages
Book Rating : 4.99/5 ( download)

DOWNLOAD NOW!

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.

Author : Keith Yates
Publisher : Elsevier
ISBN 13 : 0323152996
Total Pages : 384 pages
Book Rating : 4.90/5 ( download)

DOWNLOAD NOW!

Download or read book Hückel Molecular Orbital Theory written by Keith Yates and published by Elsevier. This book was released on 2012-12-02 with total page 384 pages. Available in PDF, EPUB and Kindle. Book excerpt: Huckel Molecular Orbital Theory aims to be a simple, descriptive, and non-mathematical introduction to the Huckel molecular orbital theory and its applications in organic chemistry, thus the more basic text found in the book. The book, after an introduction to related concepts such as quantum mechanics and chemical bonding, discusses the Huckel molecular orbital theory and its basic assumptions; the variation principle and the basic Huckel method; and the use of symmetry properties in simplifying Huckel method orbital calculations. The book also covers other related topics such as the extensions and improvements of the simple Huckel method; the quantitative significance Huckel molecular orbital results; and the principle of conservation of orbital symmetry. The text is recommended for undergraduate students of organic chemistry who wish to be acquainted with the basics of the Huckel molecular orbital theory.

Author : A. K. Haghi
Publisher : CRC Press
ISBN 13 : 1466558644
Total Pages : 167 pages
Book Rating : 4.49/5 ( download)

DOWNLOAD NOW!

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 167 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

Author : Olexandr Isayev
Publisher : John Wiley & Sons
ISBN 13 : 3527802258
Total Pages : 160 pages
Book Rating : 4.58/5 ( download)

DOWNLOAD NOW!

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.