discovering chemistry with natural bond orbitals

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Discovering Chemistry With Natural Bond Orbitals

Author : Frank Weinhold
ISBN : 9781118229194
Genre : Science
File Size : 70. 16 MB
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This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.

Valency And Bonding

Author : Frank Weinhold
ISBN : 0521831288
Genre : Science
File Size : 50. 49 MB
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The first modernized overview of chemical valency and bonding theory, based on current computational technology.

The Structure Of Small Molecules And Ions

Author : Ron Naaman
ISBN : 9781468474244
Genre : Technology & Engineering
File Size : 40. 42 MB
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The workshop on "The structure of small molecules and ions" was held at the Neve-Han guest house, near Jerusalem, Israel on December 13 to 18 in mem ory of the late Professor Itzhak Plesser. Professor Plesser played a central role in the research done both at the Weizmann Institute and at Argonne National Laboratories on the "Coulomb explosion" method. His friends honored his memory by organizing a meeting in which subjects related to Plesser's interests would be discussed. Just a week be fore the conference started we were struck by another tragedy -the death of our graduate student Ms. Hana Kovner, who participated in many of the Coulomb explosion experiments at the Weizmann Institute. We would like to dedicate these proceedings to her memory as well. The goal of the workshop was to bring together chemists and physicists working on different aspects of the structural problems of small molecular en tities. The time seemed appropriate for discussing experimental and theoretical concepts, since in recent years new methods have been introduced, and a large amount of information has been accumulated on systems not studied before, like unstable molecules, ions, van der Waals molecules and clusters. The program of the workshop reflects, we believe, these new developments. The meeting was characterized by intensive discussions in which the weak nesses and strengths of new and of well established concepts were revealed. We hope that it measured up to the high standards Itzhak Plesser maintained all through his scientific life.

Orbitals In Chemistry

Author : Satoshi Inagaki
ISBN : 9783642017513
Genre : Science
File Size : 55. 43 MB
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Molecular properties and reactions are controlled by electrons in the molecules. Electrons had been thought to be particles. Quantum mechanics showed that el- trons have properties not only as particles but also as waves. A chemical theory is required to think about the wave properties of electrons in molecules. These prop- ties are well represented by orbitals, which contain the amplitude and phase ch- acteristics of waves. This volume is a result of our attempt to establish a theory of chemistry in terms of orbitals — A Chemical Orbital Theory. The amplitude of orbitals represents a spatial extension of orbitals. An orbital strongly interacts with others at the position and in the direction of great extension. Orbital amplitude controls the reactivities and selectivities of chemical reactions. In the first paper on frontier orbital theory by Fukui the amplitude appeared in the form of its square, i.e., the density of frontier electrons in 1952 (Scheme 1). Orbital mixing rules were developed by Libit and Hoffmann and by Inagaki and Fukui in 1974 and Hirano and Imamura in 1975 to predict magnitudes of orbital amplitudes (Scheme 2) for understanding and designing stereoselective reactions.

Recent Advances In Hydride Chemistry

Author : Maurizio Peruzzini
ISBN : 0080540333
Genre : Science
File Size : 59. 69 MB
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This book has been conceived to collect the most important recent advances in all areas of hydride chemistry research, including chemical reactivity, instrumental investigation, theory, and applications in the areas of catalysis, biochemistry and materials science. Many of the chapters have been written by the plenary lecturers of the EURO-Hydrides 2000 conference, but other leading scientists in this field have also been invited to contribute. The first part of the book focuses on the chemistry and catalysis of transition metal hydrides. Another block of chapters illustrates the most recent advances in the application of instrumental techniques to the study of the properties and reactivity of hydride compounds. The final part of the book illustrates the relevance of metal-hydrogen bonds in biochemistry and materials science. All of the chapters of this book have been evaluated by independent reviewers.

Molecules And The Chemical Bond

Author : Henry A. Bent
ISBN : 9781426962998
Genre : Education
File Size : 72. 37 MB
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MOLECULES AND THE CHEMICAL BOND & Other Leading Chemical Concepts Simplified This highly original book by a noted chemist and chemical educator may change the way newcomers to chemical thought learn and the way its connoisseurs think about - * Atomic Theory * The Mole Concept and Avogadro's Constant * The Gas Laws * Solving Problems in Chemical Stoichiometry * The Saturation and Directional Character of Chemical Affinity * The Pauli Exclusion Principle * Linnett's Double Spin Set Theory * Pauling's Rules of Crystal Chemistry * The Octet Rule * Lewis Structures for O2, NO, CO, SO2 and SO3 * Construction of Bond Diagrams * VSEPR Theory * Dative Bonding * Multicenter Bonding * Bonding in Metals * pH Calculations * The Periodic Table * The Energy Function and the First Law of Thermodynamics * The Entropy Function and the Second Law of Thermodynamics * How an Inductive Science Advances Dedicated to students, teachers, and professionals in the pure and applied sciences who might welcome an account of molecular structure that, in Einstein's words is as simple as possible but [it's believed] no simpler and that provides, thereby, in Gibbs' words, a point of view from which the subject appears in its greatest simplicity, MCB is several books interlaced. It is a novel account of evidence for atoms; an historical account of the development classical structural theory of molecules; a simple, step-by-step guide on how to draw scientifically sound bond diagrams; an exclusive orbital model of bonding that embraces from one point of view covalent, ionic, and metallic bonding; philosophical justifications for uses of molecular models; explanations for a number of previously unexplained molecular features; domestication for easy use in valence theory of fundamental principles of quantum physics; and, withal, a short textbook of general chemistry in a new key. Principally MCB is a highly visual account of a chemical mechanics of the Pauli Exclusion Principle, in the form of the story of a stroke, a stick, and a sphere and what happens if one takes chemists' seemingly unsophisticated cartoons of molecules and their corresponding tinker-toy-like ball-and-stick models seriously. One theme runs through the book: the nature of the inductive sciences, illustrated by the union of facts and ideas with creation of concepts and models, principles and rules that, jointly, comprise what is called in MCB "Conceptual Valence Bond Theory". The book has been described "as a pedagogical hierarchy of progressively more sophisticated treatments of an easily visualizable model of the chemical bond." In the words of the author's daughter (a chemist) - "This book is the culmination of my Father's insights into the molecules he has literally breathed, consumed, and digested, for the past 84 years. It is his intimate knowledge about the elements, learned from a lifetime of reading, experimenting, and teaching that makes this book different. Dad truly loves (and believes in!) molecules, and that single tenet comes across on every page. Flat valence stroke diagrams are inflated to three dimensional valence sphere models whose geometries correlate with calculations and provide, with ease, explanations for reaction mechanisms, multicenter bonds, and molecular geometries considered exceptions or unexpected . Describing molecules as hypervalent or electron deficient suggests something abnormal or unnatural, and is misleading since nature is always natural . Concepts such as the gas laws and the energy function are presented from an historical perspective, and with algebraic rigor, eliminating inconsistencies that bug you as a chemistry student, but you can't really put your finger on why. From the correct placement of helium above beryllium in the periodic table, to pointing out the problems with omitting nucleus-electron attractions in the popular Valence Shell Electron Pair Repulsion theory (where correct conclusions regarding molecular shapes support an incorrect conce

The Chemical Bond

Author : Gernot Frenking
ISBN : 9783527664719
Genre : Science
File Size : 54. 83 MB
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This is the perfect complement to "Chemical Bonding - Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers.

Orbital Interactions In Chemistry

Author : Thomas A. Albright
ISBN : 9781118558256
Genre : Science
File Size : 75. 51 MB
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Explains the underlying structure that unites all disciplines in chemistry Now in its second edition, this book explores organic, organometallic, inorganic, solid state, and materials chemistry, demonstrating how common molecular orbital situations arise throughout the whole chemical spectrum. The authors explore the relationships that enable readers to grasp the theory that underlies and connects traditional fields of study within chemistry, thereby providing a conceptual framework with which to think about chemical structure and reactivity problems. Orbital Interactions in Chemistry begins by developing models and reviewing molecular orbital theory. Next, the book explores orbitals in the organic-main group as well as in solids. Lastly, the book examines orbital interaction patterns that occur in inorganic–organometallic fields as well as cluster chemistry, surface chemistry, and magnetism in solids. This Second Edition has been thoroughly revised and updated with new discoveries and computational tools since the publication of the first edition more than twenty-five years ago. Among the new content, readers will find: Two new chapters dedicated to surface science and magnetic properties Additional examples of quantum calculations, focusing on inorganic and organometallic chemistry Expanded treatment of group theory New results from photoelectron spectroscopy Each section ends with a set of problems, enabling readers to test their grasp of new concepts as they progress through the text. Solutions are available on the book's ftp site. Orbital Interactions in Chemistry is written for both researchers and students in organic, inorganic, solid state, materials, and computational chemistry. All readers will discover the underlying structure that unites all disciplines in chemistry.

The Nature Of The Chemical Bond And The Structure Of Molecules And Crystals

Author : Linus Pauling
ISBN : 0801403332
Genre : Science
File Size : 38. 47 MB
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Thorough discussion of the various types of bonds, their relative natures, and the structure of molecules and crystals.

The Chemical Bond I

Author : D. Michael P. Mingos
ISBN : 9783319335438
Genre : Science
File Size : 54. 10 MB
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The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors

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