Molecular Orbital Calculations Using Chemical Graph Theory

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Molecular Orbital Calculations Using Chemical Graph Theory

Author : Jerry R. Dias
Publisher : Springer Science & Business Media
Page : 123 pages
File Size : 53,8 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.

Chemical Graph Theory

Author : Nenad Trinajstic
Publisher : Routledge
Page : 268 pages
File Size : 46,5 Mb
Release : 2018-05-11
Category : Science
ISBN : 9781351461566

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Chemical Graph Theory by Nenad Trinajstic Pdf

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

Author : D Bonchev
Publisher : CRC Press
Page : 310 pages
File Size : 44,6 Mb
Release : 1991-01-01
Category : Science
ISBN : 0856264547

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Chemical Graph Theory by D Bonchev Pdf

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

Author : D Bonchev
Publisher : Taylor & Francis
Page : 301 pages
File Size : 55,7 Mb
Release : 2018-05-11
Category : Science
ISBN : 9781351461603

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Chemical Graph Theory by D Bonchev Pdf

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

Author : Danail D. Bonchev,O.G. Mekenyan
Publisher : Springer Science & Business Media
Page : 291 pages
File Size : 41,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401112024

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Graph Theoretical Approaches to Chemical Reactivity by Danail D. Bonchev,O.G. Mekenyan Pdf

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.

Reviews in Computational Chemistry, Volume 17

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 431 pages
File Size : 46,9 Mb
Release : 2003-05-08
Category : Science
ISBN : 9780471458814

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Reviews in Computational Chemistry, Volume 17 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

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

Topological Approach to the Chemistry of Conjugated Molecules

Author : A. Graovac,I. Gotman,N. Trinajstic
Publisher : Springer Science & Business Media
Page : 131 pages
File Size : 42,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642930690

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Topological Approach to the Chemistry of Conjugated Molecules by A. Graovac,I. Gotman,N. Trinajstic Pdf

"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.

Chemical Graph Theory

Author : Danail Bonchev,D. H. Rouvray
Publisher : Taylor & Francis
Page : 294 pages
File Size : 43,5 Mb
Release : 1992
Category : Design
ISBN : 0856265152

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Chemical Graph Theory by Danail Bonchev,D. H. Rouvray Pdf

Building on the background of graph theory provided in the first volume of the series, presents a detailed examination of the role of graph theory in the study of chemical kinetics, reaction mechanisms, and quantitative structure-activity relations, in a manner useful to theoretical chemists. Among the topics are heterogeneous catalytic reactions, the classification and coding of chemical reaction mechanisms, the mechanist's description of chemical processes as it relates to aromaticity, and using operator networks to interpret evolutionary interrelations between chemical entities. Annotation copyright by Book News, Inc., Portland, OR

Solved and Unsolved Problems of Structural Chemistry

Author : Milan Randic,Marjana Novic,Dejan Plavsic
Publisher : CRC Press
Page : 472 pages
File Size : 55,6 Mb
Release : 2016-04-21
Category : Mathematics
ISBN : 9781498711524

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Solved and Unsolved Problems of Structural Chemistry by Milan Randic,Marjana Novic,Dejan Plavsic Pdf

Solved and Unsolved Problems of Structural Chemistry introduces new methods and approaches for solving problems related to molecular structure. It includes numerous subjects such as aromaticity—one of the central themes of chemistry—and topics from bioinformatics such as graphical and numerical characterization of DNA, proteins, and proteomes. It also outlines the construction of novel tools using techniques from discrete mathematics, particularly graph theory, which allowed problems to be solved that many had considered unsolvable. The book discusses a number of important problems in chemistry that have not been fully understood or fully appreciated, such as the notion of aromaticity and conjugated circuits, the generalized Hückel 4n + 2 Rule, and the nature of quantitative structure–property–activity relationships (QSARs), which have resulted in only partially solved problems and approximated solutions that are inadequate. It also describes advantages of mathematical descriptors in QSAR, including their use in screening combinatorial libraries to search for structures with high similarity to the target compounds. Selected problems that this book addresses include: Multiple regression analysis (MRA) Insufficient use of partial ordering in chemistry The role of Kekulé valence structures The problem of protein and DNA alignment Solved and Unsolved Problems of Structural Chemistry collects results that were once scattered in scientific literature into a thoughtful and compact volume. It sheds light on numerous problems in chemistry, including ones that appeared to have been solved but were actually only partially solved. Most importantly, it shows more complete solutions as well as methods and approaches that can lead to actualization of further solutions to problems in chemistry.

Quantum Chemistry

Author : Tamás Veszprémi,Miklós Fehér
Publisher : Springer Science & Business Media
Page : 381 pages
File Size : 40,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461541899

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Quantum Chemistry by Tamás Veszprémi,Miklós Fehér Pdf

`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry ... The increased sophistication, accuracy and scope of the theory of chemistry are due to a large extent to the spectacular development of quantum chemistry, and in this book the authors have made a remarkable effort to provide a modern account of the field.' From the Foreword by Paul Mezey, University of Saskatchewan. Quantum Chemistry: Fundamentals to Applications develops quantum chemistry all the way from the fundamentals, found in Part I, through the applications that make up Part II. The applications include: molecular structure; spectroscopy; thermodynamics; chemical reactions; solvent effects; and excited state chemistry. The importance of this field is underscored by the fact that the 1998 Nobel Prize in Chemistry was awarded for the development of Quantum Chemistry.

Orbital Interactions in Chemistry

Author : Thomas A. Albright,Jeremy K. Burdett,Myung-Hwan Whangbo
Publisher : John Wiley & Sons
Page : 853 pages
File Size : 43,7 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.

Handbook of Chemoinformatics Algorithms

Author : Jean-Loup Faulon,Andreas Bender
Publisher : CRC Press
Page : 454 pages
File Size : 46,5 Mb
Release : 2010-04-21
Category : Science
ISBN : 142008299X

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Handbook of Chemoinformatics Algorithms by Jean-Loup Faulon,Andreas Bender Pdf

Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.After a historical persp

Modern Physical Chemistry

Author : G.H. Duffey
Publisher : Springer Science & Business Media
Page : 557 pages
File Size : 51,6 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781461542971

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Modern Physical Chemistry by G.H. Duffey Pdf

In this new textbook on physical chemistry, fundamentals are introduced simply yet in more depth than is common. Topics are arranged in a progressive pattern, with simpler theory early and more complicated theory later. General principles are induced from key experimental results. Some mathematical background is supplied where it would be helpful. Each chapter includes worked-out examples and numerous references. Extensive problems, review, and discussion questions are included for each chapter. More detail than is common is devoted to the nature of work and heat and how they differ. Introductory Caratheodory theory and the standard integrating factor for dGrev are carefully developed. The fundamental role played by uncertainty and symmetry in quantum mechanics is emphasized. In chemical kinetics, various methods for determined rate laws are presented. The key mechanisms are detailed. Considerable statistical mechanics and reaction rate theory are then surveyed. Professor Duffey has given us a most readable, easily followed text in physical chemistry.