Symmetry And Topology In Chemical Reactivity

Author : Pieter E. Schipper
Publisher : World Scientific
Page : 292 pages
File Size : 43,9 Mb
Release : 1994
Category : Science
ISBN : 9810215428

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Symmetry and Topology in Chemical Reactivity by Pieter E. Schipper Pdf

This well-illustrated book develops, using only the ideas of basic quantum chemistry (e.g. perturbation and symmetry theory), a fundamental conceptual and theoretical framework for chemical reactivity. By feeding the role of symmetry and chemical group topology directly into the development, the analysis generates and explains the successful features of simpler reactivity theories (e.g. frontier orbital theory, the isolobal concept, PMO theory, the Woodward-Hoffmann rules), as well as defines their limitations. The unifying construct is that of a group-resolved correlation diagram, which is shown to represent the formal quantization of the electron arrow, replacing the concept of classical point electrons moving between groups with the concept of quantum electron matter waves which evolve with the evolving nuclear and chemical group structure. The use of the concept of chemical groups (functional group system, substituents, solvents) is central to the development, localising the evolutionary electrons within the functional groups and leading to an isolation and analytic definition of substituent and solvent (catalytic) effects as explicit functions of the reaction coordinate. Each archetypical reaction family is represented by fully-worked examples: viz. aliphatic nucleophilic substitution, aromatic electrophilic substitution, inorganic rearrangements, electrocyclic additions, Diels-Alder additions and addition stages in chiral reactions.

Author : Pieter E Schipper
Publisher : World Scientific
Page : 284 pages
File Size : 44,8 Mb
Release : 1994-04-22
Category : Science
ISBN : 9789814502696

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Symmetry and Topology in Chemical Reactivity by Pieter E Schipper Pdf

This well-illustrated book develops, using only the ideas of basic quantum chemistry (e.g. perturbation and symmetry theory), a fundamental conceptual and theoretical framework for chemical reactivity. By feeding the role of symmetry and chemical group topology directly into the development, the analysis generates and explains the successful features of simpler reactivity theories (e.g. frontier orbital theory, the isolobal concept, PMO theory, the Woodward-Hoffmann rules), as well as defines their limitations. The unifying construct is that of a group-resolved correlation diagram, which is shown to represent the formal quantization of the electron arrow, replacing the concept of classical point electrons moving between groups with the concept of quantum electron matter waves which evolve with the evolving nuclear and chemical group structure. The use of the concept of chemical groups (functional group system, substituents, solvents) is central to the development, localising the evolutionary electrons within the functional groups and leading to an isolation and analytic definition of substituent and solvent (catalytic) effects as explicit functions of the reaction coordinate. Each archetypical reaction family is represented by fully-worked examples: viz. aliphatic nucleophilic substitution, aromatic electrophilic substitution, inorganic rearrangements, electrocyclic additions, Diels-Alder additions and addition stages in chiral reactions. Contents:Chemical ReactivityReaction PathsSpatial SymmetryStructure SymmetryCSR ProcedureCSR ApplicationsFormal Electronic ControlPractical QSR ProcedureThe CPMO PotentialInorganic RearrangementsSubstitutions Readership: Chemists and theoretical chemists. keywords: “Those chemists interested in the theoretical foundations of chemical reactivity and reaction mechanisms will find that this book succeeds in unifying a number of concepts which are used to evaluate reaction coordinates … This book is an ambitious undertaking … There are some interesting, provocative comments concerning the orbital noncrossing rule and reactivity. Overall, this will be a useful book for specialists in the field.” Jon Hardesty & Thomas A Albright J. Am. Chem. Soc.

Author : Ralph G. Pearson
Publisher : John Wiley & Sons Incorporated
Page : 548 pages
File Size : 51,5 Mb
Release : 1976
Category : Science
ISBN : MINN:319510005572881

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Symmetry Rules for Chemical Reactions by Ralph G. Pearson Pdf

Author : Ali Reza Ashrafi,Mircea V. Diudea
Publisher : Springer
Page : 477 pages
File Size : 41,7 Mb
Release : 2016-08-16
Category : Technology & Engineering
ISBN : 9783319315843

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Distance, Symmetry, and Topology in Carbon Nanomaterials by Ali Reza Ashrafi,Mircea V. Diudea Pdf

This contributed volume is inspired by the seminal discovery and identification of C60. Starting with a comprehensive discussion featuring graphene based nanostructures, subsequent chapters include topological descriptions of matrices, polynomials and indices, and an extended analysis of the symmetry and topology of nanostructures. Carbon allotropes such as diamond and its connection to higher-dimensional spaces is explored along with important mathematical and topological considerations. Further topics covered include spontaneous symmetry breaking in graphene, polyhedral carbon structures, nanotube junction energetics, and cyclic polyines as relatives of nanotubes and fullerenes. This book is aimed at researchers active in the study of carbon materials science and technology.

Author : D Bonchev,D.H Rouvray
Publisher : CRC Press
Page : 354 pages
File Size : 46,5 Mb
Release : 1999-04-23
Category : Science
ISBN : 9056991744

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Chemical Topology by D Bonchev,D.H Rouvray Pdf

Topology is becoming increasingly important in chemistry because of its rapidly growing number of applications. Here, its many uses are reviewed and the authors anticipate what future developments might bring. This work shows how significant new insights can be gained by representing molecular species as topological structures known as topographs. The text explores carbon structures, establishing how the stability of fullerene species can be accounted for and also predicting which fullerenes will be most stable. It is pointed out that molecular topology, rather than molecular geometry, characterizes molecular shape and various tools for shape characterization are described. Several of the fascinating ideas that arise from regarding topology as a unifying principle in chemical bonding theory are discussed, and in particular, the novel concept of the molecular topoid is shown to have numerous uses. The topological description of polymers is examined and the reader is gently guided through the realms of branched and tangled polymers. Overall, this work outlines the fact that topology is not only a theoretical discipline but also one that has practical applications and high relevance to the whole domain of chemistry.

Author : Danail D. Bonchev,O.G. Mekenyan
Publisher : Springer Science & Business Media
Page : 291 pages
File Size : 49,9 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.

Author : J. A. McCleverty,T.J. Meyer
Publisher : Newnes
Page : 17046 pages
File Size : 55,9 Mb
Release : 2003-12-03
Category : Science
ISBN : 9780080913162

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Comprehensive Coordination Chemistry II by J. A. McCleverty,T.J. Meyer Pdf

Comprehensive Coordination Chemistry II (CCC II) is the sequel to what has become a classic in the field, Comprehensive Coordination Chemistry, published in 1987. CCC II builds on the first and surveys new developments authoritatively in over 200 newly comissioned chapters, with an emphasis on current trends in biology, materials science and other areas of contemporary scientific interest.

Author : Takashiro Akitsu
Publisher : BoD – Books on Demand
Page : 188 pages
File Size : 50,7 Mb
Release : 2018-07-18
Category : Science
ISBN : 9781789233148

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Symmetry (Group Theory) and Mathematical Treatment in Chemistry by Takashiro Akitsu Pdf

The aim of this book Symmetry (Group Theory) and Mathematical Treatment in Chemistry is to be a graduate school-level text about introducing recent research examples associated with symmetry (group theory) and mathematical treatment in inorganic or organic chemistry, physical chemistry or chemical physics, and theoretical chemistry. Chapters contained can be classified into mini-review, tutorial review, or original research chapters of mathematical treatment in chemistry with brief explanation of related mathematical theories. Keywords are symmetry, group theory, crystallography, solid state, topology, molecular structure, electronic state, quantum chemistry, theoretical chemistry, and DFT calculations.

Author : István Hargittai
Publisher : Elsevier
Page : 1068 pages
File Size : 51,5 Mb
Release : 2014-05-23
Category : Science
ISBN : 9781483149523

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Symmetry by István Hargittai Pdf

International Series in Modern Applied Mathematics and Computer Science, Volume 10: Symmetry: Unifying Human Understanding provides a tremendous scope of “symmetry , covering subjects from fractals through court dances to crystallography and literature. This book discusses the limits of perfection, symmetry as an aesthetic factor, extension of the Neumann-Minnigerode-Curie principle, and symmetry of point imperfections in solids. The symmetry rules for chemical reactions, matching and symmetry of graphs, mosaic patterns of H. J. Woods, and bilateral symmetry in insects are also elaborated. This text likewise covers the crystallographic patterns, Milton's mathematical symbol of theodicy, symmetries of soap films, and gapon formalism. This volume is a good source for researchers and specialists concerned with symmetry.

Author : Mihai V. Putz
Publisher : CRC Press
Page : 401 pages
File Size : 42,9 Mb
Release : 2020-05-06
Category : Science
ISBN : 9780429663154

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New Frontiers in Nanochemistry: Concepts, Theories, and Trends by Mihai V. Putz Pdf

New Frontiers in Nanochemistry: Concepts, Theories, and Trends, Volume 2: Topological Nanochemistry is the second of the new three-volume set that explains and explores the important basic and advanced modern concepts in multidisciplinary chemistry. Under the broad expertise of the editor, this second volume explores the rich research areas of nanochemistry with a specific focus on the design and control of nanotechnology by structural and reactive topology. The objective of this particular volume is to emphasize the application of nanochemistry. With 46 entries from eminent international scientists and scholars, the content in this volume spans concepts from A-to-Z—from entries on the atom-bond connectivity index to the Zagreb indices, from connectivity to vapor phase epitaxy, and from fullerenes to topological reactivity—and much more. The definitions within the text are accompanied by brief but comprehensive explicative essays as well as figures, tables, etc., providing a holistic understanding of the concepts presented.

Author : Jose M. Rodriguez
Publisher : MDPI
Page : 340 pages
File Size : 47,9 Mb
Release : 2019-03-14
Category : Mathematics
ISBN : 9783038976585

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Symmetry in Graph Theory by Jose M. Rodriguez Pdf

This book contains the successful invited submissions to a Special Issue of Symmetry on the subject of “Graph Theory”. Although symmetry has always played an important role in Graph Theory, in recent years, this role has increased significantly in several branches of this field, including but not limited to Gromov hyperbolic graphs, the metric dimension of graphs, domination theory, and topological indices. This Special Issue includes contributions addressing new results on these topics, both from a theoretical and an applied point of view.

Author : Milan Lazar
Publisher : CRC Press
Page : 322 pages
File Size : 40,7 Mb
Release : 1989-03-31
Category : Science
ISBN : 0849353874

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Free Radicals in Chemistry and Biology by Milan Lazar Pdf

Elementary radical reactions are described in terms of fundamental knowledge of organic chemistry and chemical physics in this valuable reference text. The complex radical processes of nonchain and chain mechanisms, such as dimerization, alkylation, polymerization, telomerization, halogenation pyrolysis, oxidation and combustion, are complemented by reactions in chemical lasers and in the cosmos, as well as by reactions in biological objects under normal or pathological metabolism. The text also provides the synthesis of facts from various fields of research and involves mechanisms where free radicals appear either as main or side intermediates in one of the several alternatives of the reaction pathway. Highlights include 38 tables and 39 figures.

Author : Péter Érdi,János Tóth
Publisher : Manchester University Press
Page : 296 pages
File Size : 47,8 Mb
Release : 1989
Category : Chemical reactions
ISBN : 0719022088

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Mathematical Models of Chemical Reactions by Péter Érdi,János Tóth Pdf

Author : Erica Flapan
Publisher : Cambridge University Press
Page : 128 pages
File Size : 55,6 Mb
Release : 2000-07-31
Category : Mathematics
ISBN : 9781316583951

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When Topology Meets Chemistry by Erica Flapan Pdf

The applications of topological techniques for understanding molecular structures have become increasingly important over the past thirty years. In this topology text, the reader will learn about knot theory, 3-dimensional manifolds, and the topology of embedded graphs, while learning the role these play in understanding molecular structures. Most of the results that are described in the text are motivated by questions asked by chemists or molecular biologists, though the results themselves often go beyond answering the original question asked. There is no specific mathematical or chemical prerequisite; all the relevant background is provided. The text is enhanced by nearly 200 illustrations and more than 100 exercises. Reading this fascinating book, undergraduate mathematics students can escape the world of pure abstract theory and enter that of real molecules, while chemists and biologists will find simple, clear but rigorous definitions of mathematical concepts they handle intuitively in their work.

Author : Roman F Nalewajski,Jacek Korchowiec
Publisher : World Scientific
Page : 312 pages
File Size : 45,7 Mb
Release : 1997-01-03
Category : Science
ISBN : 9789814500487

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Charge Sensitivity Approach to Electronic Structure and Chemical Reactivity by Roman F Nalewajski,Jacek Korchowiec Pdf

Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects due to the system environment, and alternative collective modes of charge redistribution. The CSA interaction energy in donor–acceptor systems is investigated in the second-order approximation. In particular, the relaxational contributions to the chemical potential, hardness and softness quantities are examined and their physical implications are summarized. The charge sensitivity concepts for reactive systems include: one- and two-reactant reactivity criteria, mapping relations between equilibrium displacements in the electron population and nuclear position spaces, the intersecting state model of charge transfer processes, intermediate hardness decoupling modes and the minimum energy coordinates, all defined in the electron population space. The conceptual developments are illustrated using recent qualitative and quantitative results on selected molecules, catalytic clusters and chemisorption systems. The CSA description is shown to connect directly to intuitive concepts and rules of chemistry, e.g., those related to interactions between hard/soft acids and bases. Contents:Introductory SurveyAtomic Charge SensitivitiesConcepts and Relations of Molecular Charge Sensitivity AnalysisConcepts for Chemical ReactivityIllustrative Applications to Model Catalytic SystemsCharge Sensitivities in Kohn-Sham TheoryElements of the Orbitally-Resolved CSA Readership: Researchers and graduate students in theoretical and physical chemistry, particularly those studying and modelling elementary processes. keywords:Catalytic/Chemisorption Reaction Meachanisms;Charge-Transfer/Polarization Stages of Chemical Reactions;Charge Sensitivity Criteria of Reactivity;Chemical Reactivity Theory;Chemical Potential/Electronegativity Equalization;Collective Modes for Electronic Structure;Density Functional Theory of Chemical Reactivity;Fukui Functions of Molecular and Reactive Systems;Hardness/Softness Descriptors of Reactivity;Thermodynamic-like Approach to Molecules and Reactants;Molecules and Their Subsystems;Reactivity Concepts and Indices