Orbital Interactions In Chemistry

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Orbital Interactions in Chemistry

Thomas A. Albright,Jeremy K. Burdett,Myung-Hwan Whangbo

Author : Thomas A. Albright,Jeremy K. Burdett,Myung-Hwan Whangbo
Publisher : John Wiley & Sons
Page : 853 pages
File Size : 50,8 Mb
Release : 2013-04-08
Category : Science
ISBN : 9780471080398

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Orbital Interactions in Chemistry by Thomas A. Albright,Jeremy K. Burdett,Myung-Hwan Whangbo Pdf

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.

Orbital Interaction Theory of Organic Chemistry

Arvi Rauk

Author : Arvi Rauk
Publisher : John Wiley & Sons
Page : 360 pages
File Size : 55,6 Mb
Release : 2004-04-07
Category : Science
ISBN : 9780471461845

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Orbital Interaction Theory of Organic Chemistry by Arvi Rauk Pdf

A practical introduction to orbital interaction theory and its applications in modern organic chemistry Orbital interaction theory is a conceptual construct that lies at the very heart of modern organic chemistry. Comprising a comprehensive set of principles for explaining chemical reactivity, orbital interaction theory originates in a rigorous theory of electronic structure that also provides the basis for the powerful computational models and techniques with which chemists seek to describe and exploit the structures and thermodynamic and kinetic stabilities of molecules. Orbital Interaction Theory of Organic Chemistry, Second Edition introduces students to the fascinating world of organic chemistry at the mechanistic level with a thoroughly self-contained, well-integrated exposition of orbital interaction theory and its applications in modern organic chemistry. Professor Rauk reviews the concepts of symmetry and orbital theory, and explains reactivity in common functional groups and reactive intermediates in terms of orbital interaction theory. Aided by numerous examples and worked problems, he guides readers through basic chemistry concepts, such as acid and base strength, nucleophilicity, electrophilicity, and thermal stability (in terms of orbital interactions), and describes various computational models for describing those interactions. Updated and expanded, this latest edition of Orbital Interaction Theory of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application examples, and worked problems. The text is complemented by an interactive computer program that displays orbitals graphically and is available through a link to a Web site. Orbital Interaction Theory of Organic Chemistry, Second Edition is an excellent text for advanced-level undergraduate and graduate students in organic chemistry. It is also a valuable working resource for professional chemists seeking guidance on interpreting the quantitative data produced by modern computational chemists.

Orbitals in Chemistry

Satoshi Inagaki

Author : Satoshi Inagaki
Publisher : Springer
Page : 320 pages
File Size : 40,7 Mb
Release : 2009-11-26
Category : Science
ISBN : 9783642017513

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Orbitals in Chemistry by Satoshi Inagaki Pdf

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.

Frontier Orbitals and Organic Chemical Reactions

Ian Fleming

Author : Ian Fleming
Publisher : John Wiley & Sons
Page : 249 pages
File Size : 45,6 Mb
Release : 1976-01-01
Category : Science
ISBN : 0471018198

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Frontier Orbitals and Organic Chemical Reactions by Ian Fleming Pdf

Provides a basic introduction to frontier orbital theory with a review of its applications in organic chemistry. Assuming the reader is familiar with the concept of molecular orbital as a linear combination of atomic orbitals the book is presented in a simple style, without mathematics making it accessible to readers of all levels.

Quantum Mechanics in Chemistry

Melvin W. Hanna

Author : Melvin W. Hanna
Publisher : Addison Wesley Longman
Page : 292 pages
File Size : 40,7 Mb
Release : 1969
Category : Chemistry, Physical and theoretical
ISBN : UOM:39015016098736

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Quantum Mechanics in Chemistry by Melvin W. Hanna Pdf

Includes bibliographical references.

Frontier Orbitals and Reaction Paths

Kenichi Fukui

Author : Kenichi Fukui
Publisher : World Scientific
Page : 563 pages
File Size : 44,8 Mb
Release : 1997
Category : Science
ISBN : 9789812795847

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Frontier Orbitals and Reaction Paths by Kenichi Fukui Pdf

A collection of selected papers on the Frontier Orbital Theory, 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.

Molecular Orbitals and Organic Chemical Reactions

Ian Fleming

Author : Ian Fleming
Publisher : John Wiley & Sons
Page : 389 pages
File Size : 48,9 Mb
Release : 2011-08-31
Category : Science
ISBN : 9781119964650

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Molecular Orbitals and Organic Chemical Reactions by Ian Fleming Pdf

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

Molecular Orbitals and Organic Chemical Reactions

Ian Fleming

Author : Ian Fleming
Publisher : John Wiley & Sons
Page : 675 pages
File Size : 46,6 Mb
Release : 2011-08-24
Category : Science
ISBN : 9781119964674

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Molecular Orbitals and Organic Chemical Reactions by Ian Fleming Pdf

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 This expanded Reference Edition of Molecular Orbitals and Organic Chemical Reactions 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. The student edition of Molecular Orbitals and Organic Chemical Reactions presents molecular orbital theory in a simplified form, and offers an invaluable first textbook on this important subject for 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

Frontier Orbitals

Nguyen Trong Anh

Author : Nguyen Trong Anh
Publisher : John Wiley & Sons
Page : 304 pages
File Size : 55,6 Mb
Release : 2007-04-30
Category : Science
ISBN : 9780470065693

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Frontier Orbitals by Nguyen Trong Anh Pdf

Written by one of the pioneers of the field, Frontier Orbitals is an essential practical guide to the successes and limitations of this theory. Applications are classified by chemical criteria: competition between reagents, sites or reaction trajectories. The steps involved in solving each problem, such as the choice of model, the calculation of molecular orbitals, and the interpretation of results, are explained. Numerous exercises are found throughout the text, and the full solution and references are given in each case. An extensive listing of MO’s is also given to allow those without access to a computer to work out the exercises. Practical advice is given for those wishing to do their own calculations. Frontier Orbitals is aimed at experimentalists who are well versed in organic chemistry but have little or no understanding of quantum mechanics. A greater emphasis is put on chemistry than on quantum mechanics, and the intelligent use of the rules rather than their mathematical derivation.

Discovering Chemistry With Natural Bond Orbitals

Frank Weinhold

Author : Frank Weinhold
Publisher : John Wiley & Sons
Page : 342 pages
File Size : 55,8 Mb
Release : 2012-06-15
Category : Science
ISBN : 9781118229194

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Discovering Chemistry With Natural Bond Orbitals by Frank Weinhold Pdf

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.

Frontier Orbitals and Reaction Paths

Kenichi Fukui,Hiroshi Fujimoto

Author : Kenichi Fukui,Hiroshi Fujimoto
Publisher : World Scientific
Page : 564 pages
File Size : 42,8 Mb
Release : 1997-11-26
Category : Science
ISBN : 9789814500500

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Frontier Orbitals and Reaction Paths by Kenichi Fukui,Hiroshi Fujimoto Pdf

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. Contents:A Molecular Orbital Theory of Reactivity in Aromatic HydrocarbonsMolecular Orbital Theory of Orientation in Aromatic, Heteroaromatic, and Other Conjugated MoleculesInterrelations of Quantum-Mechanical Quantities Concerning Chemical Reactivity of Conjugated MoleculesAn MO-Theoretical Illumination for the Principle of StereoselectionSigma-Pi Interaction Accompanied by StereoselectionAn Orbital Interaction Rationale for the Role of CatalystsA Formulation of the Reaction CoordinateThe Charge and Spin Transfers in Chemical Reaction PathsVariational Principles in a Chemical ReactionInteraction Frontier OrbitalsA Coupled Fragment Molecular Orbital Method for Interacting Systemsand other papers Readership: Theoretical and physical chemists. keywords:

Molecular Orbital Calculations Using Chemical Graph Theory

Jerry R. Dias

Author : Jerry R. Dias
Publisher : Springer Science & Business Media
Page : 123 pages
File Size : 47,6 Mb
Release : 2012-12-06
Category : Mathematics
ISBN : 9783642778940

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Molecular Orbital Calculations Using Chemical Graph Theory by Jerry R. Dias Pdf

Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive at answers quickly without the aid of a group theory or a computer program of which the experimentalist has no understanding. The merging of mathematical graph theory with chemical theory is the formalization of what most chemists do in a more or less intuitive mode. Chemists currently use graphical images to embody chemical information in compact form which can be transformed into algebraical sets. Chemical graph theory provides simple descriptive interpretations of complicated quantum mechanical calculations and is, thereby, in-itself-by-itself an important discipline of study.

Ideas of Quantum Chemistry

Lucjan Piela

Author : Lucjan Piela
Publisher : Elsevier
Page : 1122 pages
File Size : 50,8 Mb
Release : 2006-11-28
Category : Science
ISBN : 9780080466767

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Ideas of Quantum Chemistry by Lucjan Piela Pdf

Ideas of Quantum Chemistry shows how quantum mechanics is applied to chemistry to give it a theoretical foundation. The structure of the book (a TREE-form) emphasizes the logical relationships between various topics, facts and methods. It shows the reader which parts of the text are needed for understanding specific aspects of the subject matter. Interspersed throughout the text are short biographies of key scientists and their contributions to the development of the field.Ideas of Quantum Chemistry has both textbook and reference work aspects. Like a textbook, the material is organized into digestable sections with each chapter following the same structure. It answers frequently asked questions and highlights the most important conclusions and the essential mathematical formulae in the text. In its reference aspects, it has a broader range than traditional quantum chemistry books and reviews virtually all of the pertinent literature. It is useful both for beginners as well as specialists in advanced topics of quantum chemistry. The book is supplemented by an appendix on the Internet. * Presents the widest range of quantum chemical problems covered in one book * Unique structure allows material to be tailored to the specific needs of the reader * Informal language facilitates the understanding of difficult topics

Molecular Orbitals of Transition Metal Complexes

Yves Jean

Author : Yves Jean
Publisher : OUP Oxford
Page : 288 pages
File Size : 43,7 Mb
Release : 2005-03-24
Category : Science
ISBN : 0191513695

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Molecular Orbitals of Transition Metal Complexes by Yves Jean Pdf

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.

The Fragment Molecular Orbital Method

Dmitri Fedorov,Kazuo Kitaura

Author : Dmitri Fedorov,Kazuo Kitaura
Publisher : CRC Press
Page : 304 pages
File Size : 43,6 Mb
Release : 2009-05-14
Category : Science
ISBN : 9781420078497

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The Fragment Molecular Orbital Method by Dmitri Fedorov,Kazuo Kitaura Pdf

Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie

Orbital Interactions In Chemistry

Orbital Interactions in Chemistry by Thomas A. Albright,Jeremy K. Burdett,Myung-Hwan Whangbo Pdf

Orbital Interaction Theory of Organic Chemistry by Arvi Rauk Pdf

Orbitals in Chemistry by Satoshi Inagaki Pdf

Frontier Orbitals and Organic Chemical Reactions by Ian Fleming Pdf

Quantum Mechanics in Chemistry by Melvin W. Hanna Pdf

Frontier Orbitals and Reaction Paths by Kenichi Fukui Pdf

Molecular Orbitals and Organic Chemical Reactions by Ian Fleming Pdf

Molecular Orbitals and Organic Chemical Reactions by Ian Fleming Pdf

Frontier Orbitals by Nguyen Trong Anh Pdf

Discovering Chemistry With Natural Bond Orbitals by Frank Weinhold Pdf

Frontier Orbitals and Reaction Paths by Kenichi Fukui,Hiroshi Fujimoto Pdf

Molecular Orbital Calculations Using Chemical Graph Theory by Jerry R. Dias Pdf

Ideas of Quantum Chemistry by Lucjan Piela Pdf

Molecular Orbitals of Transition Metal Complexes by Yves Jean Pdf

The Fragment Molecular Orbital Method by Dmitri Fedorov,Kazuo Kitaura Pdf

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