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Author : Jean Brocas,Marcel Gielen,Rudolf Willem
Publisher : McGraw-Hill International Book Company
Page : 752 pages
File Size : 49,8 Mb
Release : 1983
Category : Science
ISBN : UCAL:B4982803
Author : Jean Brocas,Marcel Gielen,Rudolf Willem
Publisher : McGraw-Hill International Book Company
Page : 772 pages
File Size : 54,5 Mb
Release : 1983
Category : Science
ISBN : UOM:39015016003181
Author : I. Ugi,J. Dugundij,R. Kopp,D. Marquarding
Publisher : Springer Science & Business Media
Page : 270 pages
File Size : 46,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642932663
Stereochemistry is the part of chemistry that relates observable prop erties of chemical compounds to the structure of their molecules, i. e. the relative spatial arrangement of their constituent atoms. In classical stereochemistry, the spatial arrangements relevant for interpreting and predicting a given chemical property are customarily described by geometric features/ symmetries in some suitably chosen rigid model of the molecule The solution of stereochemical problems involving single molecular species is the danain of the geometry based approaches, such as the methods of classical stereochemistry, molecular mechanics and quantum chemistry. The molecules of a pure chemical compound form generally an ensemble of molecular individuals that differ in geometry and energy. Thus it is generally impossible to represent a chemical compund adequately by the geo metry of a rigid molecular model. In modern stereochemistry it is often necessary to analyze molecular relation within ensembles and families of stereoisomers and permutation isomers, including molecules whose geometric features are changing with time. Accordingly, there is definitely a need for new types of ideas, concepts, theories and techniques that are usable beyond the scope of customary methodology. This is why the present text was written.
Author : Danail D. Bonchev,O.G. Mekenyan
Publisher : Springer Science & Business Media
Page : 291 pages
File Size : 54,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401112024
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 : Y.G. Smeyers
Publisher : Springer Science & Business Media
Page : 316 pages
File Size : 52,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401110662
This volume contains a selection of scientific papers related to the structure and dynamics of non-rigid molecules. This frontline topic was born a few decades ago, when Longuet-Higgins proposed his famous theory of Molecular Symmetry Groups (Mol. Phys. 6, (1962) 457). Unfortunately, since this early paper, very few publications have been devoted to the study of non-rigid molecules. Let us mention some books which dedicate some chapters to them: Induced Representations in Crystals and Molecules, by S. L. Altmann, Academic Publishers, 1977; Molecular Symmetry and Spectroscopy, by P. R. Bunker, Academic Publishers, 1979; and finally Large Amplitude Motion in Molecules, Vols. I and II, by several authors, Springer Verlag, 1979. More recently an International Symposium on Non-Rigid Molecules was held in Paris, France, from 1-7 July 1982, the proceedings of which were published in the volume entitled Symmetries and Properties of Non-Rigid Molecules. A Comprehensive Survey, edited by J. Maruani et al., Elsevier, 1983. Finally, we should mention the very specialized work The Permutational Approach to Dynamic Stereochemistry, by J. Brocas et al., McGraw-Hill, 1983. The purpose of this book is to fill in this information on the structure and dynamics of non-rigid systems. To this aim, we have gathered a collection of recent papers written by the most qualified specialists in the world, covering a large field from van der Waals molecules to inorganic complexes and organic polyrotor molecules, as well as considering statistical and dynamic aspects.
Author : R.L. Graham,Martin Grötschel,László Lovász
Publisher : Elsevier
Page : 1283 pages
File Size : 52,9 Mb
Release : 1995-12-11
Category : Business & Economics
ISBN : 9780444880024
Author : Heinz Falk
Publisher : Springer Science & Business Media
Page : 630 pages
File Size : 51,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783709169384
so easy it seemed Once found, which yet unfound most would have thought Impossible. (John Milton, 1608 -1674) There are essentially two types of books on a scientific subject: in the first one several authors contribute their specialized approaches to parts of the field in question, which then are edited and compiled to yield a comprehensive and authoritative account. In the second type of book a single author tries to pre sent a view from an individual standpoint which might lead to a more balanced and homogeneous source of information. Both kinds have their merits and de ficiencies. I decided to write this book as a monolithic piece of work for several rea sons. Of course, there was the challenge of coping with the many problems of such an undertaking due to the fact that this field has grown tremendously during the last decades. In addition, being heavily involved in linear oligopyr role chemistry for nearly two decades, it seemed worthwile to prepare a more unifying approach. The request of several colleagues from abroad to give an account in English also triggered this endeavor since most of the work of my group has been published in German.
Author : Jay S. Siegel,Yao-Ting Wu
Publisher : Springer
Page : 282 pages
File Size : 45,6 Mb
Release : 2014-11-25
Category : Technology & Engineering
ISBN : 9783319073026
Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.
Author : Nenad Trinajstic
Publisher : CRC Press
Page : 343 pages
File Size : 52,6 Mb
Release : 2018-05-11
Category : Science
ISBN : 9781351461573
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.
Author : Danail Bonchev,D. H. Rouvray
Publisher : Taylor & Francis
Page : 268 pages
File Size : 40,5 Mb
Release : 1995
Category : Science
ISBN : 2884490345
First Published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.
Author : D Bonchev
Publisher : Taylor & Francis
Page : 301 pages
File Size : 47,8 Mb
Release : 2018-05-11
Category : Science
ISBN : 9781351461603
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.
Author : Belostotskii Anatoly M
Publisher : World Scientific
Page : 580 pages
File Size : 47,5 Mb
Release : 2015-09-17
Category : Science
ISBN : 9789814730235
This innovative book presents an original account of the principles of conformational theory. It has a strong focus on computational methodologies for conformational space exploration. By revisiting basic conformational conventions, considering experimental results which are often misinterpreted by organic chemists, and qualitatively analyzing the potential energy surface, the book helps non-experts to understand molecular flexibility at the level required in contemporary research.The book shows synthetic organic chemists how to perform successful conformational studies using widespread calculation packages ('click computational chemistry') instead of being misguided by textbook-based conformational analysis. The monograph actually offers to synthetic chemists a new research tool that can significantly upgrade their ability to predict, or at least explain, regioselectivity and stereoselectivity in their own reactions.
Author : Alan Hinchliffe
Publisher : Royal Society of Chemistry
Page : 462 pages
File Size : 54,5 Mb
Release : 2007-10-31
Category : Science
ISBN : 9781847553324
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Author : Istv¿n Hargittai,M. Hargittai
Publisher : John Wiley & Sons
Page : 594 pages
File Size : 48,9 Mb
Release : 1988-10-01
Category : Science
ISBN : 9780471186892
This collection of twenty-six articles by leading experts is the first truly comprehensive account of the gas-phase electron diffraction technique. It is written for the non-specialist users of structural information. Part A discusses the development and present capabilities of gas electron diffraction. Several contributions deal with the combined application of various techniques. Part B contains the structural information and also presents trends and interpretations of structural variations.
Author : István Hargittai
Publisher : Elsevier
Page : 1068 pages
File Size : 50,6 Mb
Release : 2014-05-23
Category : Science
ISBN : 9781483149523
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.
