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Qualitative Valence Bond Descriptions Of Electron Rich Molecules Pauling 3 Electron Bonds And Increased Valence Theory
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Book Synopsis Qualitative Valence-Bond Descriptions of Electron-Rich Molecules: Pauling “3-Electron Bonds” and “Increased-Valence” Theory by : R. D. Harcourt
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.
Book Synopsis Bonding in Electron-Rich Molecules by : Richard D. Harcourt
Download or read book Bonding in Electron-Rich Molecules written by Richard D. Harcourt and published by Springer. This book was released on 2015-10-30 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second edition was updated to include some of the recent developments, such as “increased-valence” structures for 3-electron-3-centre bonding, benzene, electron conduction and reaction mechanisms, spiral chain O4 polymers and recoupled-pair bonding. The author provides qualitative molecular orbital and valence-bond descriptions of the electronic structures for primarily electron-rich molecules, with strong emphasis given to the valence-bond approach that uses “increased-valence” structures. He describes how “long-bond” Lewis structures as well as standard Lewis structures are incorporated into “increased-valence” structures for electron-rich molecules. “Increased-valence” structures involve more electrons in bonding than do their component Lewis structures, and are used to provide interpretations for molecular electronic structure, bond properties and reactivities. Attention is also given to Pauling “3-electron bonds”, which are usually diatomic components of “increased-valence” structures for electron-rich molecules.
Book Synopsis A Chemist's Guide to Valence Bond Theory by : Sason S. Shaik
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.
Book Synopsis Qualitative Valence-bond Descriptions of Electron-rich Molecules by : R. D. Harcourt
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:
Book Synopsis Atoms, Chemical Bonds and Bond Dissociation Energies by : Sandor Fliszar
Download or read book Atoms, Chemical Bonds and Bond Dissociation Energies written by Sandor Fliszar and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 182 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical bonds, their intrinsic energies in ground-state molecules and the energies required for their actual cleavage are the subject of this book. The theory, modelled after a description of valence electrons in isolated atoms, explains how intrinsic bond energies depend on the amount of electronic charge carried by the bond-forming atoms. It also explains how bond dissociation depends on these charges. While this theory vividly explains thermochemical stability, future research could benefit from a better understanding of bond dissociation: if we learn how the environment of a molecule affects its charges, we also learn how it modifies bond dissociation in that molecule. This essay is aimed at theoretical and physical-organic chemists who are looking for new perspectives to old problems.
Book Synopsis Reviews in Computational Chemistry, Volume 20 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 20 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2004-08-16 with total page 485 pages. Available in PDF, EPUB and Kindle. Book excerpt: THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Book Synopsis Overlap Determinant Method in the Theory of Pericyclic Reactions by : Robert Ponec
Download or read book Overlap Determinant Method in the Theory of Pericyclic Reactions written by Robert Ponec and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: The author summarizes the development and the applications of overlap determinant method in various fields of pericyclic reactivity. The greatest advantage of this new method lies in its remarkable simplicity and flexibility owing to which it opens an interesting possibility of the systematic investigation of important mechanistic problems of pericyclic reactivity which were so far beyond the scope of other existing techniques.
Book Synopsis Perspectives in Theoretical Stereochemistry by : I. Ugi
Download or read book Perspectives in Theoretical Stereochemistry written by I. Ugi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt: Stereochemistry is the part of chemistry that relates observable prop erties of chemical compounds to the structure of their molecules, i. e. the relative spatial arrangement of their constituent atoms. In classical stereochemistry, the spatial arrangements relevant for interpreting and predicting a given chemical property are customarily described by geometric features/ symmetries in some suitably chosen rigid model of the molecule The solution of stereochemical problems involving single molecular species is the danain of the geometry based approaches, such as the methods of classical stereochemistry, molecular mechanics and quantum chemistry. The molecules of a pure chemical compound form generally an ensemble of molecular individuals that differ in geometry and energy. Thus it is generally impossible to represent a chemical compund adequately by the geo metry of a rigid molecular model. In modern stereochemistry it is often necessary to analyze molecular relation within ensembles and families of stereoisomers and permutation isomers, including molecules whose geometric features are changing with time. Accordingly, there is definitely a need for new types of ideas, concepts, theories and techniques that are usable beyond the scope of customary methodology. This is why the present text was written.
Book Synopsis Lewis Base Catalysis in Organic Synthesis, 3 Volume Set by : Edwin Vedejs
Download or read book Lewis Base Catalysis in Organic Synthesis, 3 Volume Set written by Edwin Vedejs and published by John Wiley & Sons. This book was released on 2016-10-10 with total page 1476 pages. Available in PDF, EPUB and Kindle. Book excerpt: This three-volume set represents the first comprehensive coverage of the rapidly expanding field of Lewis base catalysis that has attracted enormous attention in recent years. Lewis base catalysis is a conceptually novel paradigm that encompasses an extremely wide variety of preparatively useful transformations and is particularly effective for enantioselectively constructing new stereogenic centers. As electron-pair donors, Lewis bases can influence the rate and stereochemical course of myriad synthetic organic reactions. The book presents the conceptual/mechanistic principles that underlie Lewis base catalysis, and then builds upon that foundation with a thorough presentation of many different reaction types. And last but not least, the editors, Prof. Edwin Vedejs and Prof. Scott E. Denmark, are without doubt the leaders in this emerging field and have compiled high quality contributions from an impressive collection of international experts.
Book Synopsis Transport, Relaxation, and Kinetic Processes in Electrolyte Solutions by : Pierre Turq
Download or read book Transport, Relaxation, and Kinetic Processes in Electrolyte Solutions written by Pierre Turq and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: The presence of freely moving charges gives peculiar properties to electrolyte solutions, such as electric conductance, charge transfer, and junction potentials in electrochemical systems. These charges play a dominant role in transport processes, by contrast with classical equilibrium thermodynamics which considers the electrically neutral electrolyte compounds. The present status of transport theory does not permit a first prin ciples analys1s of all transport phenomena with a detailed model of the relevant interactions. Host of the models are still unsufficient for real systems of reasonable complexity. The Liouville equation may be adapted with some Brownian approximations to problems of interact ing solute particles in a continuum (solvent>; however, keeping the Liouville level beyond the limiting laws is an unsolvable task. Some progress was made at the Pokker-Planck level; however, despite a promising start, this theory in its actual form is still unsatis factory for complex systems involving many ions and chemical reac tions. A better approach is provided by the so-called Smoluchowski level in which average velocities are used, but there the hydrodyna mic interactions produce some difficulties. The chemist or chemical engineer, or anyone working with complex electrolyte solutions in applied research wants a general representa tion of the transport phenomena which does not reduce the natural complexity of the multicomponent systems. Reduction of the natural complexity generally is connected with substantial changes of the systems.
Book Synopsis Research in Atomic Structure by : S. Fraga
Download or read book Research in Atomic Structure written by S. Fraga and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 143 pages. Available in PDF, EPUB and Kindle. Book excerpt: Impressive advances have been made in the study of atomic structures, at both the experimental and theoretical levels. And yet, the scarcity of information on atomic energy levels is evident At the same time there exists a need for data, because of the developments in such diverse fields as astrophysics and plasma and laser research, all of them of fundamental importance as well as practical impact. This project of research in atomic structure, consisting of three components (formulation, computer program, and numerical results), constitutes a basic and comprehensive work with a variety of uses. In its most practical application, it will yield a rather accurate prediction of the energy levels of any atomic system, of use per se or in the interpretation and confirmation of experimental results. On the other hand, it will also be of use in the comparative study of the appropriateness of the various levels of approximation and as a point of reference.
Book Synopsis Elementary Introduction to Spatial and Temporal Fractals by : L.T. Fan
Download or read book Elementary Introduction to Spatial and Temporal Fractals written by L.T. Fan and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 179 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fractals play an important role in modeling natural phenomena and engineering processes. And fractals have a close connection to the concepts of chaotic dynamics. This monograph presents definitions, concepts, notions and methodologies of both spatial and temporal fractals. It addresses students and researchers in chemistry and in chemical engineering. The authors present the concepts and methodologies in sufficient detail for uninitiated readers. They include many simple examples and graphical illustrations. They outline some examples in more detail: Perimeter fractal dimension of char particles, surface fractal dimension of charcoal; fractal analysis of pressure fluctuation in multiphase flow systems. Readers who master the concepts in this book, can confidently apply them to their fields of interest.
Book Synopsis Properties of Chemically Interesting Potential Energy Surfaces by : Dietmar Heidrich
Download or read book Properties of Chemically Interesting Potential Energy Surfaces written by Dietmar Heidrich and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 193 pages. Available in PDF, EPUB and Kindle. Book excerpt: Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and related curves. A further aspect of the book is the dependence of PES properties on approximations used for the analysis. Recent quantum chemical calculations, particularly of single proton transfer processes, and experimental data are compared. The book addresses students and researchers in Theoretical Chemistry, Chemical Kinetics and related fields.
Book Synopsis Lecture Notes in Quantum Chemistry by : Björn O. Roos
Download or read book Lecture Notes in Quantum Chemistry written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Chemistry" is the course material of a European Summer School in Quantum Chemistry, organized by Bj|rn O. Roos. It consists of lectures by outstanding scientists who participate in the education of students and young scientists. The book has a wider appeal as additional reading for University courses. Contents: P.-A. Malmquist: Mathematical Tools in Quantum Chemistry J. Olsen: The Method of Second Quantization P.R. Taylor: Molecular Symmetry and Quantum Chemistry B.O. Roos: The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory P.E.M. Siegbahn: The Configuration Interaction Method T. Helgaker: Optimization of Minima and Saddle Points P.R. Taylor: Accurate Calculations and Calibration U. Wahlgren: Effective Core Potential Method
Book Synopsis Lecture Notes in Quantum Chemistry II by : Björn O. Roos
Download or read book Lecture Notes in Quantum Chemistry II written by Björn O. Roos and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first volume of Lecture Notes in Quantum Chemistry (Lecture Notes in Chemistry 58, Springer Verlag, Berlin 1992) contained a compilation of selected lectures given at the two first European Summer Schools in Quantum Chemistry (ESQC), held in southern Sweden in August 1989 and 1991, respectively. The notes were written by the teachers at the school and covered a large range of topics in ab initio quantum chemistry. After the third summer school (held in 1993) it was decided to put together a second volume with additional material. Important lecture material was excluded in the first volume and has now been added. Such added topics are: integrals and integral derivatives, SCF theory, coupled-cluster theory, relativity in quantum chemistry, and density functional theory. One chapter in the present volume contains the exercise material used at the summer school and in addition solutions to all the exercises. It is the hope of the authors that the two volumes will find good use in the scientific community as textbooks for students, who are interested in learn ing more about modern methodology in molecular quantum chemistry. The books will be used as teaching material in the European Summer Schools in Quantum Chemistry, which are presently planned. Lund in July 1994 Bjorn Roos NOTES ON HARTREE-FOCK THEORY AND RELATED TOPICS JanAlmlof Department of Chemistry University of Minnesota Minneapolis, MN 55455. USA Contents: 1 • Introduction. 2 . The Born-Oppenheimer Approximation. 3. Determinant Wavefunctions and the Pauli Principle. 4. Expectation Values With a Determinant Wavefunction.
Book Synopsis Computer Simulations of Protein Structures and Interactions by : Serafin Fraga
Download or read book Computer Simulations of Protein Structures and Interactions written by Serafin Fraga and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 296 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein engineering endeavors to design new peptides and proteins or to change the structural and/or functional characteristics of existing ones for specific purposes, opening the way for the development of new drugs. This work develops in a comprehensive way the theoretical formulation for the methods used in computer-assisted modeling and predictions, starting from the basic concepts and proceeding to the more sophisticated methods, such as Monte Carlo and molecular dynamics. An evaluation of the approximations inherent to the simulations will allow the reader to obtain a perspective of the possible deficiencies and difficulties and approach the task with realistic expectations. Examples from the authors laboratories, as well as from the literature provide useful information.
Book Synopsis Lignin Valorization by : Gregg T Beckham
Download or read book Lignin Valorization written by Gregg T Beckham and published by Royal Society of Chemistry. This book was released on 2018-03-29 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lignin, an aromatic biopolymer found in plant cell walls, is a key component of lignocellulosic biomass and generally utilized for heat and power. However, lignin’s chemical composition makes it an attractive source for biological and catalytic conversion to fuels and chemicals. Bringing together experts from biology, catalysis, engineering, analytical chemistry, and techno-economic/life-cycle analysis, Lignin Valorization presents a comprehensive, interdisciplinary picture of how lignocellulosic biorefineries could potentially employ lignin valorization technologies. Chapters will specifically focus on the production of fuels and chemicals from lignin and topics covered include (i) methods for isolating lignin in the context of the lignocellulosic biorefinery, (ii) thermal, chemo-catalytic, and biological methods for lignin depolymerization, (iii) chemo-catalytic and biological methods for upgrading lignin, (iv) characterization of lignin, and (v) techno-economic and life-cycle analysis of integrated processes to utilize lignin in an integrated biorefinery. The book provides the latest breakthroughs and challenges in upgrading lignin to fuels and chemicals for graduate students and researchers in academia, governmental laboratories, and industry interested in biomass conversion.
