Download or read book Discovering Chemistry With Natural Bond Orbitals written by Frank Weinhold and published by John Wiley & Sons. This book was released on 2012-06-15 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Molecular Orbitals and Organic Chemical Reactions written by Ian Fleming and published by John Wiley & Sons. This book was released on 2011-08-31 with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt: Winner of the PROSE Award for Chemistry & Physics 2010 Acknowledging the very best in professional and scholarly publishing, the annual PROSE Awards recognise publishers' and authors' commitment to pioneering works of research and for contributing to the conception, production, and design of landmark works in their fields. Judged by peer publishers, librarians, and medical professionals, Wiley are pleased to congratulate Professor Ian Fleming, winner of the PROSE Award in Chemistry and Physics for Molecular Orbitals and Organic Chemical Reactions. Molecular orbital theory is used by chemists to describe the arrangement of electrons in chemical structures. It is also a theory capable of giving some insight into the forces involved in the making and breaking of chemical bonds—the chemical reactions that are often the focus of an organic chemist's interest. Organic chemists with a serious interest in understanding and explaining their work usually express their ideas in molecular orbital terms, so much so that it is now an essential component of every organic chemist's skills to have some acquaintance with molecular orbital theory. Molecular Orbitals and Organic Chemical Reactions is both a simplified account of molecular orbital theory and a review of its applications in organic chemistry; it provides a basic introduction to the subject and a wealth of illustrative examples. In this book molecular orbital theory is presented in a much simplified, and entirely non-mathematical language, accessible to every organic chemist, whether student or research worker, whether mathematically competent or not. Topics covered include: Molecular Orbital Theory Molecular Orbitals and the Structures of Organic Molecules Chemical Reactions — How Far and How Fast Ionic Reactions — Reactivity Ionic Reactions — Stereochemistry Pericyclic Reactions Radical Reactions Photochemical Reactions Slides for lectures and presentations are available on the supplementary website: www.wiley.com/go/fleming_student Molecular Orbitals and Organic Chemical Reactions: Student Edition is an invaluable first textbook on this important subject for students of organic, physical organic and computational chemistry. The Reference Edition edition takes the content and the same non-mathematical approach of the Student Edition, and adds extensive extra subject coverage, detail and over 1500 references. The additional material adds a deeper understanding of the models used, and includes a broader range of applications and case studies. Providing a complete in-depth reference for a more advanced audience, this edition will find a place on the bookshelves of researchers and advanced students of organic, physical organic and computational chemistry. Further information can be viewed here. "These books are the result of years of work, which began as an attempt to write a second edition of my 1976 book Frontier Orbitals and Organic Chemical Reactions. I wanted to give a rather more thorough introduction to molecular orbitals, while maintaining my focus on the organic chemist who did not want a mathematical account, but still wanted to understand organic chemistry at a physical level. I'm delighted to win this prize, and hope a new generation of chemists will benefit from these books." -Professor Ian Fleming

Download or read book Orbitals in Chemistry written by Victor M. S. Gil and published by Cambridge University Press. This book was released on 2000-08-10 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text presents a unified and up-to-date discussion of the role of atomic and molecular orbitals in chemistry, from the quantum mechanical foundations to the recent developments and applications. The discussion is mainly qualitative, largely based on symmetry arguments. It is felt that a sound mastering of the concepts and qualitative interpretations is needed, especially when students are becoming more and more familiar with numerical calculations based on atomic and molecular orbitals. The text is mathematically less demanding than most traditional quantum chemistry books but still retains clarity and rigour. The physical insight is maximized and abundant illustrations are used. The relationships between the more formal quantum mechanical formalisms and the traditional chemical descriptions of chemical bonding are critically established. This book is of primary interest to undergraduate chemistry students and others taking courses of which chemistry is a significant part.

Download or read book Atomic Orbitals written by Yue-Ling Wong and published by Jones & Bartlett Learning. This book was released on 1997-03 with total page 60 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Captivating, Interactive CD-ROM Aids Students In Visualizing The Abstract Concept Of Atomic Orbitals. Atomic Orbitals Will Effectively Assist Students' Comprehension Of The Challenging Concepts Of Orbital Shape, Hybrid Orbitals, And The Filling Of Orbitals Through Its Scientific Visualization Techniques And 3D Computer Animations. As A Self-Paced Individualized Program Or As A Classroom Lecture Tool, Atomic Orbitals Is Ideal For Use In All Course Levels From General Chemistry Through Physical Chemistry.

Download or read book Orbitals in Chemistry written by Satoshi Inagaki and published by Springer. This book was released on 2009-11-26 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Molecular Orbitals of Transition Metal Complexes written by Yves Jean and published by OUP Oxford. This book was released on 2005-03-24 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book starts with the most elementary ideas of molecular orbital theory and leads the reader progressively to an understanding of the electronic structure, geometry and, in some cases, reactivity of transition metal complexes. The qualitative orbital approach, based on simple notions such as symmetry, overlap and electronegativity, is the focus of the presentation and a substantial part of the book is associated with the mechanics of the assembly of molecular orbital diagrams. The first chapter recalls the basis for electron counting in transition metal complexes. The main ligand fields (octahedral, square planar, tetrahedral, etc.) are studied in the second chapter and the structure of the "d block" is used to trace the relationships between the electronic structure and the geometry of the complexes. The third chapter studies the change in analysis when the ligands have pi-type interactions with the metal. All these ideas are then used in the fourth chapter to study a series of selected applications of varying complexity (e.g. structure and reactivity). The fifth chapter deals with the "isolobal analogy" which points out the resemblance between the molecular orbitals of inorganic and organic species and provides a bridge between these two subfields of chemistry. The last chapter is devoted to a presentation of basic Group Theory with applications to some of the complexes studied in the earlier chapters.

Download or read book Quantum Impurity Problems in the Framework of Natural Orbitals written by Maxime Debertolis and published by Springer Nature. This book was released on 2024-01-03 with total page 170 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a complete study of natural orbitals in quantum impurity problems, revealing a certain simplicity in these interacting many-body problems. These systems consist of a few localized degrees of freedom that undergo strong interactions and hybridize with a larger system of free particles; they are central in the study of strongly correlated systems. In a first step, the standard non-perturbative numerical renormalization group method is employed to demonstrate the hierarchical structure of correlations unveiled by natural orbitals. This simplification brought new insights for simulating quantum impurity problems, and a new algorithm is developed to generate an optimized subset of natural orbitals independently of existing methods, going beyond their usual limitations. This algorithm is presented in detail in the book, and a careful benchmark on known results is carried out to guarantee the validity of the method. It is then used to study spatial entanglement structures under various conditions that were not accessible with previous methods, such as representing the electron bath by a realistic 2D square lattice or taking account of static disorder in the metallic host. In the last chapter, the non-interacting problem in the presence of disorder is studied through random matrix theory, reproducing some of the results presented in the previous chapters. The main original result of this chapter lies in the analytical calculation of the joint distribution of one-particle orbitals energies and amplitudes of the impurity, which makes it possible to calculate any disordered averaged local correlation functions. Starting from this result, calculations in the large-N limit are compared with numerical simulations.

Download or read book Orbitals With Applications In Atomic Spectra Revised Edition written by Charles Stuart Mccaw and published by World Scientific. This book was released on 2020-04-15 with total page 279 pages. Available in PDF, EPUB and Kindle. Book excerpt: 'Without being an explicitly philosophical treatise Chas McCaw's book delves into some of the deepest and most difficult aspects of atomic physics and chemistry and its underlying quantum mechanical account … One of the many strengths of the book under review is that it takes a rigorous and unflinching look at the necessary mathematical details. In addition, the author, who is the Head of Science at Winchester College in the UK, provides as many as 107 exercises which are interspersed throughout the main text. The detailed solutions are given at the end of the book, over a sequence of about 50 pages.'Foundations of ChemistryOrbitals: With Applications in Atomic Spectra describes atomic orbitals at a level suitable for undergraduates in chemistry. The mathematical treatment is brought to life by many illustrations rendered from mathematical functions (no artists' impressions), including three-dimensional plots of angular functions, showing orbital phase, and contour plots of the wavefunctions that result from orbital hybridisation.This revised edition includes new discussion of the origins of the colour of gold and the 'accidental degeneracy' of the hydrogen atom subshells, a new figure, a new exercise and worked solution, as well as several new references. It also contains current and accurate updates to the old edition.Orbitals extends the key fundamental quantum properties to many-electron atoms, linear combinations of atomic orbitals, simple molecules, delocalised systems and atomic spectroscopy. By focusing on simple model systems, use of analogies and avoiding group theory, results are obtained from initial postulates without the need for sophisticated mathematics. The book explains topics from first principles and guides the reader carefully through the necessary mathematics, supplemented by worked solutions to problems.

Download or read book Frontier Orbitals and Reaction Paths written by Kenichi Fukui and published by World Scientific. This book was released on 1997 with total page 563 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of selected papers on the Frontier Orbital Theory by Nobel prizewinner Kenichi Fukui (Chemistry 1981), with introductory notes. It provides the basic concept and formulation of the theory, and the physical and chemical significance of the frontier orbital interactions in chemistry, together with many practical applications. The formulation of the Intrinsic Reaction Coordinate and applications to some simple systems are also presented. The aim of this volume is to show by what forces chemical reactions are driven and to demonstrate how the regio- and stereo-selectivities are determined in chemical reactions. Students and senior investigators will gain insight into the nature of chemical reactions and find out how quantum chemical calculations are connected with chemical intuition.

Download or read book Orbitals Terms and States written by Malcolm Gerloch and published by Courier Dover Publications. This book was released on 2020-08-12 with total page 191 pages. Available in PDF, EPUB and Kindle. Book excerpt: This highly regarded text offers a fine introduction to quantum chemistry, especially for students with a limited mathematical background, and provides an excellent supplement to any chemistry text. Geared toward undergraduates in chemistry and related fields, it covers atomic and molecular spectroscopy, quantum mechanics, and bonding theory, among other topics. Mathematical explanations are presented as simply as possible, and difficult subjects are given full explanations.

Download or read book Orbital Approach to the Electronic Structure of Solids written by Enric Canadell and published by OUP Oxford. This book was released on 2012-01-12 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understanding properties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to either understand the results of quantitative calculations or to rationalize experimental observations. Extensive use of the orbital interaction approach appears to be a very efficient way of building bridges between physically and chemically based notions to understand the structure and properties of solids.

Download or read book Orbital Interactions in Chemistry written by Thomas A. Albright and published by John Wiley & Sons. This book was released on 2013-03-28 with total page 853 pages. Available in PDF, EPUB and Kindle. Book excerpt: Explains the underlying structure that unites all disciplinesin chemistry Now in its second edition, this book explores organic,organometallic, inorganic, solid state, and materials chemistry,demonstrating how common molecular orbital situations arisethroughout the whole chemical spectrum. The authors explore therelationships that enable readers to grasp the theory thatunderlies and connects traditional fields of study withinchemistry, thereby providing a conceptual framework with which tothink about chemical structure and reactivity problems. Orbital Interactions in Chemistry begins by developingmodels and reviewing molecular orbital theory. Next, the bookexplores orbitals in the organic-main group as well as in solids.Lastly, the book examines orbital interaction patterns that occurin inorganic-organometallic fields as well as clusterchemistry, surface chemistry, and magnetism in solids. This Second Edition has been thoroughly revised andupdated with new discoveries and computational tools since thepublication 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 magneticproperties * Additional examples of quantum calculations, focusing oninorganic and organometallic chemistry * Expanded treatment of group theory * New results from photoelectron spectroscopy Each section ends with a set of problems, enabling readers totest 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 bothresearchers and students in organic, inorganic, solid state,materials, and computational chemistry. All readers will discoverthe underlying structure that unites all disciplines inchemistry.

Download or read book Orbital Interactions in Chemistry written by Thomas A. Albright and published by John Wiley & Sons. This book was released on 2013-04-08 with total page 853 pages. Available in PDF, EPUB and Kindle. Book excerpt: Explains the underlying structure that unites all disciplinesin chemistry Now in its second edition, this book explores organic,organometallic, inorganic, solid state, and materials chemistry,demonstrating how common molecular orbital situations arisethroughout the whole chemical spectrum. The authors explore therelationships that enable readers to grasp the theory thatunderlies and connects traditional fields of study withinchemistry, thereby providing a conceptual framework with which tothink about chemical structure and reactivity problems. Orbital Interactions in Chemistry begins by developingmodels and reviewing molecular orbital theory. Next, the bookexplores orbitals in the organic-main group as well as in solids.Lastly, the book examines orbital interaction patterns that occurin inorganic-organometallic fields as well as clusterchemistry, surface chemistry, and magnetism in solids. This Second Edition has been thoroughly revised andupdated with new discoveries and computational tools since thepublication 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 magneticproperties * Additional examples of quantum calculations, focusing oninorganic and organometallic chemistry * Expanded treatment of group theory * New results from photoelectron spectroscopy Each section ends with a set of problems, enabling readers totest 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 bothresearchers and students in organic, inorganic, solid state,materials, and computational chemistry. All readers will discoverthe underlying structure that unites all disciplines inchemistry.

Download or read book The Organic Chemist s Book of Orbitals written by William Jorgensen and published by Elsevier. This book was released on 2012-12-02 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Organic Chemist's Book of Orbitals focuses on the mechanisms, stereochemistry, and reactivity of molecular orbitals. Composed of four chapters, the book outlines how molecular orbitals are created by delocalization. Concerns include CC and CH single-bond orbitals; bond orbitals and group orbitals; and the localized orbitals of CH2 and CH3 groups. Schematic diagrams are presented to show the nature, reactions, and compositions of molecular orbitals. The text offers a list of molecules and orbital occupancies. Orbital drawings are presented to show the differences of the molecular orbitals of hydrogen, water, ammonia, methane, nitrogen, carbon monoxide, and acetylene. The book also provides an index of references for the molecular geometries and orbital energies employed in the orbital drawings. Considering the weight of data presented, the book is a great find for readers interested in studying molecular orbitals.

Download or read book An Introduction to Molecular Orbitals written by Yves Jean and published by Oxford University Press on Demand. This book was released on 1993 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text for advanced undergraduate and graduate students guides the reader through a smooth progression from the most elementary ideas of molecular orbital theory to an understanding of the electronic structure, geometry, and reactivity of large molecules. It starts with simple molecules and proceeds to relatively large organometallic complexes. The slant is theoretical, but in the last chapter the authors strengthen the link between theory and experiment. Focusing on basic concepts, the authors take a qualitative approach, which enables this text to fill a void in the undergraduate curriculum. The book is intended as a core or supplementary text in an advanced chemistry course.

Download or read book Orbital Symmetry and Reaction Mechanism written by E.Amitai Halevi and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 322 pages. Available in PDF, EPUB and Kindle. Book excerpt: Criteria of orbital symmetry conservation had a profound influence on mechanistic thinking in organic chemistry and are still commonly applied today. The author presents a coherent set of operational rules for the analysis of scope and reliability. It is written from the viewpoint of Orbital Correspondence Analysis in Maximum Symmetry (OCAMS). Its advantage lies in its provision of a coherent overview of the relation between symmetry and mechanism. For reasons of consistency, the book remains within the framework of molecular orbital theory.

Download or read book The Chemist s Electronic Book of Orbitals written by Timothy Clark and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 110 pages. Available in PDF, EPUB and Kindle. Book excerpt: This CD-ROM and textbook package introduces chemistry students to the world of molecular orbitals using 3D and VRML representations. An overview of the basic chemistry and physics needed enables readers to move quickly onto the CD. The CD-ROM itself contains an extended interactive textbook and a broad selection of classical organic compounds and inorganic complex ligands complete with their orbitals. Moreover, interactive demonstrations allow students to alter relevant parameters and watch the change in the orbitals'characteristics or take a walk through this fascinating 3D world.