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 : 24. 37 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.

Discovering Chemistry With Natural Bond Orbitals

Author : Frank Weinhold
ISBN : 9781118229163
Genre : Science
File Size : 61. 16 MB
Format : PDF
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Discovering Chemistry With Natural Bond Orbitals

Author : Frank Weinhold
ISBN : 1118119967
Genre : Science
File Size : 67. 75 MB
Format : PDF, ePub
Download : 506
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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 : 81. 90 MB
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The first modernized overview of chemical valency and bonding theory, based on current computational technology.

Molecules And The Chemical Bond

Author : Henry A. Bent
ISBN : 9781426962998
Genre : Education
File Size : 28. 89 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

Biopharmaceutics Modeling And Simulations

Author : Kiyohiko Sugano
ISBN : 9781118354322
Genre : Medical
File Size : 59. 32 MB
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A comprehensive introduction to using modeling and simulation programs in drug discovery and development Biopharmaceutical modeling has become integral to the design and development of new drugs. Influencing key aspects of the development process, including drug substance design, formulation design, and toxicological exposure assessment, biopharmaceutical modeling is now seen as the linchpin to a drug's future success. And while there are a number of commercially available software programs for drug modeling, there has not been a single resource guiding pharmaceutical professionals to the actual tools and practices needed to design and test safe drugs. A guide to the basics of modeling and simulation programs, Biopharmaceutics Modeling and Simulations offers pharmaceutical scientists the keys to understanding how they work and are applied in creating drugs with desired medicinal properties. Beginning with a focus on the oral absorption of drugs, the book discusses: The central dogma of oral drug absorption (the interplay of dissolution, solubility, and permeability of a drug), which forms the basis of the biopharmaceutical classification system (BCS) The concept of drug concentration How to simulate key drug absorption processes The physiological and drug property data used for biopharmaceutical modeling Reliable practices for reporting results With over 200 figures and illustrations and a peerless examination of all the key aspects of drug research—including running and interpreting models, validation, and compound and formulation selection—this reference seamlessly brings together the proven practical approaches essential to developing the safe and effective medicines of tomorrow.

Classical And Geometrical Theory Of Chemical And Phase Thermodynamics

Author : Frank Weinhold
ISBN : 0470435054
Genre : Science
File Size : 33. 72 MB
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Because it is grounded in math, chemical thermodynamics is often perceived as a difficult subject and many students are never fully comfortable with it. The first authoritative textbook presentation of equilibrium chemical and phase thermodynamics in a reformulated geometrical framework, Chemical and Phase Thermodynamics shows how this famously difficult subject can be accurately expressed with only elementary high-school geometry concepts. Featuring numerous suggestions for research-level extensions, this simplified alternative to standard calculus-based thermodynamics expositions is perfect for undergraduate and beginning graduate students as well as researchers.

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