Download or read book A Chemist s Guide to Valence Bond Theory written by Sason S. Shaik and published by John Wiley & Sons. This book was released on 2007-12-04 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt: This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.
Download or read book Valence Bond Theory written by David Cooper and published by Elsevier. This book was released on 2002-06-05 with total page 837 pages. Available in PDF, EPUB and Kindle. Book excerpt: Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of TopicThe last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.Why This TitleValence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.
Download or read book Ab Initio Valence Calculations in Chemistry written by D. B. Cook and published by Butterworth-Heinemann. This book was released on 2013-10-22 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinger equation to solve the electronic structure of molecular systems. This discussion is followed by two chapters that describe the chemical and mathematical nature of orbital theories in quantum chemistry. Two general ways of using chemical and physical information in looking for approximate solutions of the Schrödinger equation are highlighted: model approximations and numerical approximations. Attention then turns to atomic orbitals as the basis of a description of molecular electronic structure; practical molecular wave functions; and a general strategy for performing molecular valence calculations. The final chapter examines the nature of the valence electronic structure by using invariance with respect to transformations among the occupied molecular orbitals and among the atomic orbitals. This text will be of interest to students and practitioners of chemistry, biochemistry, and quantum mechanics.
Download or read book Theory and Applications of the Empirical Valence Bond Approach written by Fernanda Duarte and published by John Wiley & Sons. This book was released on 2017-04-17 with total page 139 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach
Download or read book Qualitative Valence Bond Descriptions of Electron Rich Molecules Pauling 3 Electron Bonds and Increased Valence Theory written by R. D. Harcourt and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 275 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides qualitative molecular orbital and valence-bond descriptions of the electronic structures for electron-rich molecules, with strong emphasis given to the valence-bond approach. Electron-rich molecules form an extremely large class of molecules, and the results of quantum mechanical studies from different laboratories indicate that qualitative valence-bond descriptions for many of these molecules are incomplete in so far as they usually omit "long-bond" Lewis structures from elementary descriptions of bonding. For example, the usual representation for the electronic structure of the ground-state for 03 involves resonance between the (+1 o and Until standard Lewis structures ~ ~ (-I . b:'" ~d· . . . . , recently, any contribution to resonance of the "long-bond" (or spin-paired o •• / •• ,. . has been largely ignored. diradica~ Lewis structure However, it :0 . 0. . e-. . . . . ______ " has now been calculated to be a very important structure. For the ground-states of numerous other systems, calculations also indicate that "long-bond" structures are more important than is usually supposed, and therefore they should frequently be included in qualitative valence-bond descriptions of electronic structure. The book describes how this may be done, and some of the resulting consequences for the interpretation of the electronic structure, bond properties and reactivities of various electron-rich molecules. When appropriate, molecular orbital and valence bond descriptions of bonding are compared, and relationships that exist between them are derived.
Download or read book Valence Theory written by John Norman Murrell and published by John Wiley & Sons. This book was released on 1970 with total page 454 pages. Available in PDF, EPUB and Kindle. Book excerpt: THE FOUNDATIONS OF ATOMIC THEORY; THE ELECTRON IN A CONSTANT POTENTIAL; THE HYDROGEN ATOM; MANY-ELECTRON ATOMS AND THE PERIODIC TABLE; BASIC PRINCIPLES OF THE THEORY OF VALENCE; THE MATHEMATICAL FOUNDATIONS OF QUANTUM MECHANICS; THE WARE FUNCTIONS OF MANY-ELECTRON SYSTEMS; SYMMETRY; ANGULAR MOMENTUM AND ATOMIC ENERGY LEVELS; MOLECULAR-ORBITALTHEORY: ITS APPLICATIONS TO THE ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES; THE VALENCE BOND THEORY ITS APPLICATIONS TO DIATOMIC MOLECULES; THE BONDING IN POLYATOMIC MOLECULES; LIGAND-FIELD THEORY; THE ELECTRONIC STRUCTURE OF OLECTRON-DEFICIENT MOLECULES; ELECTRON THEORY OF ORGANIC MOLECULES; THE ELECTRONIC THEORY OF ORGANIC CHEMISTRY; REACTIONS AND RELATIBE REACTIVITY IN ORGANIC CHEMISTRY; WEAK CHEMICAL BONDS; HINTS TOPROBLEMS.
Download or read book Unified Valence Bond Theory of Electronic Structure written by N. D. Epiotis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 314 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Valence Bond Theory and Chemical Structure written by D. J. Klein and published by Elsevier Publishing Company. This book was released on 1990 with total page 652 pages. Available in PDF, EPUB and Kindle. Book excerpt: For the last two or three decades molecular-orbital theory has been the main foundation of descriptions of molecular structure. In recent years, however, there has been a strong resurgence of interest in the older valence bond theory. In this timely book leading researchers describe valence bond theory and its applications to a wide range of chemical problems. The opening articles provide background materials and a historical perspective of the subject. These are followed by articles on recent computational methodology, discussions of recent novel ab initio calculations (as on benzene), descriptions for conceptual chemical bonding ideas as applied both to molecular structures and chemical reactions, and finally several applications involving condensed matter, including polymers, magnetic solids, metals and high-T c superconductors.
Download or read book Mixed Valence Compounds written by D.B. Brown and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 517 pages. Available in PDF, EPUB and Kindle. Book excerpt: It has been a decade since two seminal reviews demonstrated that mixed-valence compounds share many unique and fascinating features. The insight pro vided by those early works has promoted a great deal of both experimental and theoretical study. As a result of extensive efforts, our understanding of the bonding and properties of mixed-valence compounds has advanced substantially. There has been no compre hensive treatment of mixed-valence compounds since 1967, and the meeting convened at Oxford in September, 1979, provided a unique opportunity to examine the subject and its many ramifications. Mixed-valence compounds play an important role in many fields. Although the major impact of the subject has been in chemistry, its importance has become increasingly clear in solid state physics, geology, and biology. Extensive interest and effort in the field of molecular metals has demonstrated that mixed-valency is a prerequisite for high elec trical conductivity. The intense colors of many minerals have been shown to be due to mixed-valency, and the electron-transfer properties of certain mixed-valence metalloproteins are important in biological processes. Experts from all of these areas participated in this meeting, and the truly interdisciplinary nature of the subject made it a unique learning experience for all in attendance.
Download or read book Valency and Molecular Structure written by E. Cartmell and published by Butterworth-Heinemann. This book was released on 2013-10-22 with total page 352 pages. Available in PDF, EPUB and Kindle. Book excerpt: Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction to the spectroscopy of complex compounds. Other topics include the experimental foundation of the quantum theory; molecular-orbital method; ionic, hydrogen, and metallic bonds; structures of some simple inorganic compounds; and electronic spectra of transition-metal complexes. This publication is a useful reference for undergraduate students majoring in chemistry and other affiliated science subjects.
Download or read book The Chemical Bond in Inorganic Chemistry written by Ian David Brown and published by . This book was released on 2002 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the bond valence model, a description of acid-base bonding which is becoming increasingly popular particularly in fields such as materials science and mineralogy where solid state inorganic chemistry is important. Recent improvements in crystal structure determination have allowed the model to become more quantitative. Unlike other models of inorganic chemical bonding, the bond valence model is simple, intuitive, and predictive, and can be used for analysing crystal structures and the conceptual modelling of local as well as extended structures. This is the first book to explore in depth the theoretical basis of the model and to show how it can be applied to synthetic and solution chemistry. It emphasizes the separate roles of the constraints of chemistry and of three-dimensional space by analysing the chemistry of solids. Many applications of the model in physics, materials science, chemistry, mineralogy, soil science, surface science, and molecular biology are reviewed. The final chapter describes how the bond valence model relates to and represents a simplification of other models of inorganic chemical bonding.
Download or read book Molecules and the Chemical Bond written by Henry A. Bent and published by Trafford Publishing. This book was released on 2013 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: MOLECULES and the Chemical Bond is about understanding Schrödinger's equation, for chemical systems. In his famous Lectures on Physics, Richard Feynman quotes Paul Dirac on what it means to understand an equation. "I understand what an equation means," said Dirac, "if I have a way of figuring out the characteristics of its solutions without actually solving it." That hits the nail on the head! It's precisely what Conceptual Valence Bond Theory does for Schrödinger's equation. A "physical understanding" of an equation, adds Feynman, "is a completely unmathematical, imprecise, and inexact thing, but absolutely necessary for a physicist." It unfolds in MCB in two stages, described by Newton as a stage of "Analysis" (a union of observations and inductions) and a stage of "Synthesis" (use of inductions, accepted as first principles, to explain observations). The book's chief vehicle for creating an intuitive understanding of solutions of Schrödinger's equation is the world's largest - and to the author's knowledge, virtually only - library of line drawings of exclusive orbital models of chemical species' electron density profiles. By focussing attention on fundamental physical principles and by avoiding use of atomic orbitals and, thereby, mathematical complexities associated with Schrödinger's equation (the only source of atomic orbitals), the book's essays provide a scientifically sound, student-friendly introduction to modern valence theory. Repetition of fundamental ideas, here and there, is intended to make individual essays understandable and interesting, each by itself, so that readers may examine them in any order, in leisurely walks, so to speak, in the big garden that is valence theory, picking bouquets to their liking.
Download or read book Valence and the Structure of Atoms and Molecules written by Gilbert Newton Lewis and published by . This book was released on 1923 with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Reviews in Computational Chemistry written by Kenny B. Lipkowitz and published by Wiley-VCH Verlag GmbH. This book was released on 1995 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.
Download or read book Qualitative Valence bond Descriptions of Electron rich Molecules written by R. D. Harcourt and published by Springer Verlag. This book was released on 1982 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book The Theory of Valency written by John Newton Friend and published by . This book was released on 1909 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Mixed Valency Systems Applications in Chemistry Physics and Biology written by K. Prassides and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mixed valency is one of various names used to describe compounds which contain ions of the same element in two different formal states of oxidation. The existence of mixed valency systems goes far back into the geological evolutionary history of the earth and other planets, while a plethora of mixed valency minerals has attracted attention since antiquity. Indeed, control of the oxidation states of Fe in its oxides (FeO, Fe304' Fe203) was elegantly used in vase painting by the ancient Greeks to produce the characteristic black and red Attic ceramics (Z. Goffer, "Archaeological Chemistry", Wiley, New York, 1980). It was, however, only 25 years ago that two reviews of mixed valency appeared in the literature almost simultaneously, signalling the first attempt to treat mixed valency systems as a separate class of compounds whose properties can be correlated with the molecular and the electronic structure of their members. Then mixed valency phenomena attracted the interest of disparate classes of scientists, ranging from synthetic chemists to solid state physicists and from biologists to geologists. This activity culminated with the NATO ASI meeting in Oxford in 1979. The 1980's saw again a continuing upsurge of interest in mixed valency. Its presence is a necessary factor in the search for highly conducting materials, including molecular metals and superconductors. The highly celebrated high T c ceramic superconducting oxides are indeed mixed valency compounds.
