Molecular Orbital Calculations Using Chemical Graph Theory
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Molecular Orbital Calculations Using Chemical Graph Theory
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Author : Jerry R. Dias
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Molecular Orbital Calculations Using Chemical Graph Theory written by Jerry R. Dias and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Mathematics categories.
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.
Molecular Orbital Calculations Using Chemical Graph Theory
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Author : Jerry Ray Dias
language : en
Publisher:
Release Date : 1993
Molecular Orbital Calculations Using Chemical Graph Theory written by Jerry Ray Dias and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with categories.
Molecular Orbital Calculations Using Chemical Graph Theory
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Author : Jerry R Dias
language : en
Publisher:
Release Date : 1993-05-19
Molecular Orbital Calculations Using Chemical Graph Theory written by Jerry R Dias and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993-05-19 with categories.
Chemical Graph Theory
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Author : Nenad Trinajstic
language : en
Publisher: Routledge
Release Date : 2018-05-11
Chemical Graph Theory written by Nenad Trinajstic and has been published by Routledge this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-11 with Science categories.
New Edition! Completely Revised and Updated Chemical Graph Theory, 2nd Edition is a completely revised and updated edition of a highly regarded book that has been widely used since its publication in 1983. This unique book offers a basic introduction to the handling of molecular graphs - mathematical diagrams representing molecular structures. Using mathematics well within the vocabulary of most chemists, this volume elucidates the structural aspects of chemical graph theory: (1) the relationship between chemical and graph-theoretical terminology, elements of graph theory, and graph-theoretical matrices; (2) the topological aspects of the Hückel theory, resonance theory, and theories of aromaticity; and (3) the applications of chemical graph theory to structure-property and structure-activity relationships and to isomer enumeration. An extensive bibliography covering the most relevant advances in theory and applications is one of the book's most valuable features. This volume is intended to introduce the entire chemistry community to the applications of graph theory and will be of particular interest to theoretical organic and inorganic chemists, physical scientists, computational chemists, and those already involved in mathematical chemistry.
Chemical Graph Theory
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Author : D Bonchev
language : en
Publisher: CRC Press
Release Date : 1991-01-01
Chemical Graph Theory written by D Bonchev and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1991-01-01 with Science categories.
Initiates an ongoing series intended to consider a wide range of topics related to the mathematics of chemistry. Presents the fundamentals of graph theory and specific chemical applications of its. The topics include historical background, basic ideas and mathematical formalism, graph theory's influence in the rationalization of chemical nomenclature, graph-theoretical polynomials, and the interplay with molecular orbital theory in terms of graph spectral theory and topological resonance. Suitable for advanced undergraduates, graduates, and professionals. Acidic paper. Book club price, $52. Annotation copyrighted by Book News, Inc., Portland, OR
Chemical Graph Theory
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Author : D Bonchev
language : en
Publisher: Taylor & Francis
Release Date : 2018-05-11
Chemical Graph Theory written by D Bonchev and has been published by Taylor & Francis this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-05-11 with Science categories.
This volume presents the fundamentals of graph theory and then goes on to discuss specific chemical applications. Chapter 1 provides a historical setting for the current upsurge of interest in chemical graph theory. Chapter 2 gives a full background of the basic ideas and mathematical formalism of graph theory and includes such chemically relevant notions as connectedness, graph matrix representations, metric properties, symmetry and operations on graphs. This is followed by a discussion on chemical nomenclature and the trends in its rationalization by using graph theory, which has important implications for the storage and retrieval of chemical information. This volume also contains a detailed discussion of the relevance of graph-theoretical polynomials; it describes methodologies for the enumeration of isomers, incorporating the classical Polya method, as well as more recent approaches.
Graph Theoretical Approaches To Chemical Reactivity
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Author : Danail D. Bonchev
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Graph Theoretical Approaches To Chemical Reactivity written by Danail D. Bonchev and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and interactions of chemical compounds. However, the qualitative models relating electronic structure to molecular geometry have not progressed at the same pace. There is a continuing need in chemistry for simple concepts and qualitatively clear pictures that are also quantitatively comparable to ab initio quantum chemical calculations. Topological methods and, more specifically, graph theory as a fixed-point topology, provide in principle a chance to fill this gap. With its more than 100 years of applications to chemistry, graph theory has proven to be of vital importance as the most natural language of chemistry. The explosive development of chemical graph theory during the last 20 years has increasingly overlapped with quantum chemistry. Besides contributing to the solution of various problems in theoretical chemistry, this development indicates that topology is an underlying principle that explains the success of quantum mechanics and goes beyond it, thus promising to bear more fruit in the future.
Topological Approach To The Chemistry Of Conjugated Molecules
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Author : A. Graovac
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Topological Approach To The Chemistry Of Conjugated Molecules written by A. Graovac and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
"The second step is to determine constitution, Le. which atoms are bonded to which and by what types of bond. The result is ex pressed by a planar graph (or the corresponding connectivity mat rix) •••• In constitutional formulae, the atoms are represented by letters and the bonds by lines. They describe the topology of the molecule." VLADIMIR PRELOG, Nobel Lecture, December l2;h 1975. In the present notes we describe the topological approach to the che mistry of conjugated molecules using graph-theoretical concepts. Con jugatedstructures may be conveniently studied using planar and connec ted graphs because they reflect in the simple way the connectivity of their pi-centers. Connectivity is important topological property of a molecule which allows a conceptual qualitative understanding, via a non numerical analysis, of many chemical phenomena or at least that part of phenomenon which depends on topology. This would not be possible sole ly by means of numerical (molecular orbital) analysis.
Reviews In Computational Chemistry Volume 17
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2003-05-08
Reviews In Computational Chemistry Volume 17 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-05-08 with Science categories.
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Orbital Interactions In Chemistry
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Author : Thomas A. Albright
language : en
Publisher: John Wiley & Sons
Release Date : 2013-04-08
Orbital Interactions In Chemistry written by Thomas A. Albright and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-08 with Science categories.
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.