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 : 52. 5 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 : 67. 20 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 : 20. 23 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.

Fundamentals Of Chemistry

Author : Frank Brescia
ISBN : 9781483213705
Genre : Science
File Size : 85. 39 MB
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Fundamentals of Chemistry, Fourth Edition covers the fundamentals of chemistry. The book describes the formation of ionic and covalent bonds; the Lewis theory of bonding; resonance; and the shape of molecules. The book then discusses the theory and some applications of the four kinds of spectroscopy: ultraviolet, infrared, nuclear (proton) magnetic resonance, and mass. Topics that combine environmental significance with descriptive chemistry, including atmospheric pollution from automobile exhaust; the metallurgy of iron and aluminum; corrosion; reactions involving ozone in the upper atmosphere; and the methods of controlling the pollution of air and water, are also considered. Chemists and students taking courses related to chemistry and environmental chemistry will find the book invaluable.

Chemistry For Pharmacy Students

Author : Satyajit Sarker
ISBN : 9781118687536
Genre : Science
File Size : 21. 16 MB
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"This book has succeeded in covering the basic chemistry essentials required by the pharmaceutical science student… the undergraduate reader, be they chemist, biologist or pharmacist will find this an interesting and valuable read." –Journal of Chemical Biology, May 2009 Chemistry for Pharmacy Students is a student-friendly introduction to the key areas of chemistry required by all pharmacy and pharmaceutical science students. The book provides a comprehensive overview of the various areas of general, organic and natural products chemistry (in relation to drug molecules). Clearly structured to enhance student understanding, the book is divided into six clear sections. The book opens with an overview of general aspects of chemistry and their importance to modern life, with particular emphasis on medicinal applications. The text then moves on to a discussion of the concepts of atomic structure and bonding and the fundamentals of stereochemistry and their significance to pharmacy- in relation to drug action and toxicity. Various aspects of aliphatic, aromatic and heterocyclic chemistry and their pharmaceutical importance are then covered with final chapters looking at organic reactions and their applications to drug discovery and development and natural products chemistry. accessible introduction to the key areas of chemistry required for all pharmacy degree courses student-friendly and written at a level suitable for non-chemistry students includes learning objectives at the beginning of each chapter focuses on the physical properties and actions of drug molecules

Molecules And The Chemical Bond

Author : Henry A. Bent
ISBN : 9781426962998
Genre : Education
File Size : 22. 24 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

Applications Of Mo Theory In Organic Chemistry

Author : I.G. Csizmadia
ISBN : 9781483163925
Genre : Science
File Size : 27. 8 MB
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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.

The Chemical Bond

Author : Gernot Frenking
ISBN : 9783527664719
Genre : Science
File Size : 86. 98 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.

The Chemical Bond I

Author : D. Michael P. Mingos
ISBN : 9783319335438
Genre : Science
File Size : 50. 58 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

Philosophy Of Chemistry

Author : Andrea Woody
ISBN : 9780444516756
Genre : Mathematics
File Size : 77. 68 MB
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Philosophy of Chemistry investigates the foundational concepts and methods of chemistry, the science of the nature of substances and their transformations. This groundbreaking collection, the most thorough treatment of the philosophy of chemistry ever published, brings together philosophers, scientists and historians to map out the central topics in the field. The 33 articles address the history of the philosophy of chemistry and the philosophical importance of some central figures in the history of chemistry; the nature of chemical substances; central chemical concepts and methods, including the chemical bond, the periodic table and reaction mechanisms; and chemistry's relationship to other disciplines such as physics, molecular biology, pharmacy and chemical engineering. This volume serves as a detailed introduction for those new to the field as well as a rich source of new insights and potential research agendas for those already engaged with the philosophy of chemistry. Provides a bridge between philosophy and current scientific findings Encourages multi-disciplinary dialogue Covers theory and applications

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