Theory Of Orientation And Stereoselection

Author : K. Fukui
Publisher : Springer Science & Business Media
Page : 141 pages
File Size : 54,5 Mb
Release : 2013-04-17
Category : Science
ISBN : 9783642619175

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Theory of Orientation and Stereoselection by K. Fukui Pdf

Many organic chemists will agree with me that the old "electronic theory" has for a long time been inadequate for the interpretation of various new findings in chemistry, particularly for those of reactivity. Considering the outstanding progress which has been made during the past 20 years in the interpretation of these facts, aided by the molecular orbital theory, the time has finally come for a new book showing what is within and what is beyond the reach of quantum-chemical methods. It was therefore highly suitable that Dr. F. L. Boschke of the Springer Verlag suggested to me to make a contribution to a volume in the series "Topics in Current Chemistry" in February 1969. The article was published as Vol. 15, No 1 in June 1970. This new book is an expanded version of the article written in 1970. In this present volume several of the most up-to-date findings which have been gained in organic chemistry since then have been added. It is highly probable that a certain "theoretical" design in the experimenta lists' mind may have been the reason for these developments, whether they themselves are aware of it or not. Theory produces new experimental ideas and conversely, a host of experimental data add another vista to new theories. Due to the mutual beneficial effect of theory and experiment this book will always retain its value, although the quantum-chemical approach to the theory of reactivity is, of course, still in the develop mental stage.

Author : Ken'ichi Fukui
Publisher : Springer Verlag
Page : 0 pages
File Size : 55,5 Mb
Release : 1975
Category : Science
ISBN : 0387074260

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Theory of Orientation and Stereoselection by Ken'ichi Fukui Pdf

Author : Anonim
Publisher : Unknown
Page : 534 pages
File Size : 55,5 Mb
Release : 1970
Category : Electronic
ISBN : OCLC:473319473

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Theory of orientation and stereoselection by Anonim Pdf

Author : T. L. Gilchrist,R. C. Storr
Publisher : Cambridge University Press
Page : 324 pages
File Size : 47,8 Mb
Release : 1979-09-13
Category : Science
ISBN : 0521220149

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Organic Reactions and Orbital Symmetry by T. L. Gilchrist,R. C. Storr Pdf

First published in 1979 as the second edition of a 1972 original, this textbook provides a systematic account of an important area of organic chemistry - that of cycloadditions and molecular rearrangements. The necessary theoretical background for understanding these reactions is presented in non-mathematical form and various alternative approaches to the theory are compared. The core of the book is a descriptive account of various types of cycloaddition and rearrangement reactions. The synthetic importance of these reactions is emphasised and, by providing the mechanistic background, the book demonstrates to the reader the relationship between the different types of reactions. This book will be of value to anyone with an interest in organic chemistry.

Author : Robert Ponec
Publisher : Springer Science & Business Media
Page : 135 pages
File Size : 51,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642468179

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Overlap Determinant Method in the Theory of Pericyclic Reactions by Robert Ponec Pdf

The author summarizes the development and the applications of overlap determinant method in various fields of pericyclic reactivity. The greatest advantage of this new method lies in its remarkable simplicity and flexibility owing to which it opens an interesting possibility of the systematic investigation of important mechanistic problems of pericyclic reactivity which were so far beyond the scope of other existing techniques.

Author : Israel Fernandez
Publisher : Elsevier
Page : 517 pages
File Size : 44,9 Mb
Release : 2021-05-16
Category : Science
ISBN : 9780128227435

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Aromaticity by Israel Fernandez Pdf

Evaluating the aromaticity of a molecular system and the influence of this concept on its properties is a crucial step in the development of novel aromatic systems. Modern computational methods can provide researchers with a high level of insight into such aromaticity, but identifying the most appropriate method for assessing a specific system can prove difficult. Aromaticity: Modern Computational Methods and Applications reviews the latest state-of-the-art computational methods in this field and discusses their applicability for evaluating the aromaticity of a system. In addition to covering aromaticity for typical organic molecules, this volume also explores systems possessing transition metals in their structures, macrocycles and even transition structures. The influence of the aromaticity on the properties of these species (including the structure, magnetic properties and reactivity) is highlighted, along with potential applications in fields including materials science and medicinal chemistry. Finally, the controversial and fuzzy nature of aromaticity as a concept is discussed, providing the basis for an updated and more comprehensive definition of this concept. Drawing on the knowledge of an international team of experts, Aromaticity: Modern Computational Methods and Applications is a unique guide for anyone researching, studying or applying principles of aromaticity in their work, from computational and organic chemists to pharmaceutical and materials scientists. Reviews a range of computational methods to assess the aromatic nature of different compounds, helping readers select the most useful tool for the system they are studying Presents a complete guide to the key concepts and fundamental principles of aromaticity Provides guidance on identifying which variables should be modified to tune the properties of an aromatic system for different potential applications

Author : N. D. Epiotis
Publisher : Springer Science & Business Media
Page : 304 pages
File Size : 40,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642668272

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Theory of Organic Reactions by N. D. Epiotis Pdf

Author : Mihai V. Putz,D. Michael P. Mingos
Publisher : Springer
Page : 197 pages
File Size : 46,8 Mb
Release : 2013-01-18
Category : Science
ISBN : 9783642327537

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Applications of Density Functional Theory to Chemical Reactivity by Mihai V. Putz,D. Michael P. Mingos Pdf

The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus 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 should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer For all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

Author : Roman F. Nalewajski
Publisher : Springer Science & Business Media
Page : 727 pages
File Size : 49,7 Mb
Release : 2012-03-23
Category : Science
ISBN : 9783642201806

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Perspectives in Electronic Structure Theory by Roman F. Nalewajski Pdf

The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.

Author : Roman F Nalewajski
Publisher : Elsevier
Page : 354 pages
File Size : 43,9 Mb
Release : 2022-11-17
Category : Medical
ISBN : 9780323956239

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Chemical Reactivity in Quantum Mechanics and Information Theory by Roman F Nalewajski Pdf

Chemical Reactivity in Quantum Mechanics and Information Theory introduces a thermodynamic-like description of molecular systems and provides an objective treatment of their fragments. The book formulates adequate entropic tools for probing in chemical terms and the electronic structure of molecules and rationalizing reactivity principles. It covers the information origins of chemical bonds, covalent/ionic composition, trends in molecular stability and reactivity, equilibrium polarizations and charge-transfer reconstructions of reactive complexes, as well as the phase/current promotions of molecular substrates. In addition, the book introduces a precise descriptor of molecular fragments and clarifies mostly intuitive semantics of several chemical concepts. Readers will find a precise and unbiased description of chemical reactivity phenomena in Donor-Acceptor systems in terms of quantum states and generalized concepts of Information/Communication theories. Generates a new basis for understanding the rules governing molecular processes, information origins of chemical bonding, and its covalent/ionic composition Provides an objective approach to classical issues in modern reactivity theory Offers a unifying information-theoretic perspective on electronic states

Author : N. D. Epiotis
Publisher : Springer Science & Business Media
Page : 598 pages
File Size : 52,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642932397

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Unified Valence Bond Theory of Electronic Structure by N. D. Epiotis Pdf

The bond diagrammatic representation of molecules is the foundation of MOVB theory. To a certain extent, this kind of representation is analogous to the one on which "resonance theory" is based and this fact can be projected by a comparison of the various ways in which MOVB theory depicts a species made up of three core and two ligand MO's which define two subsystems containing a total of six electrons and the ways in which "resonance theory" (i. e. , qualitative VB theory) depicts a six-electron-six-AO species such as the pi system of CH =CH-CH=CH-CH=O. The 2 different pictorial representations are shown in Scheme 1 so that the analogies are made evident. First of all, the total MOVB diagrammatic representation of the 6/5 species is obtained by a linear combination of three complete bond diagrams, as in Al, which describe the optimal linear combination of!l! MOVB Configuration Wavefunctions (CW's). By the same token, a total VB diagrammatic representation of the 6/6 species can be obtained by writing a "dot structure", as in Bl, and taking this to mean the optimal linear combination of all VB CW's. Next, we can approxi mate the MOVB wavefunction of the 6/5 species by one complete (or detailed) bond dia gram" (A2). No simple VB representation analogy can be given in this case. Alterna tively, we can approximate the MOVB wavefunction by a linear combination of compact bond diagrams, as in A3, in the way described before.

Author : Christopher Cramer,D.G. Truhlar
Publisher : Springer Science & Business Media
Page : 197 pages
File Size : 52,5 Mb
Release : 2013-11-11
Category : Science
ISBN : 9783662104217

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Theoretical Chemistry Accounts by Christopher Cramer,D.G. Truhlar Pdf

For the New Century Issue of the journal "Theroretical Chemistry Accounts" the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the twentieth century with an eye towards the twenty-first century. Sixty-six such perspectives are published in the New Century Issue. To make this unique collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.

Author : Piet W.N.M. van Leeuwen,Keiji Morokuma,J.H. van Lenthe
Publisher : Springer Science & Business Media
Page : 219 pages
File Size : 52,9 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401104753

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Theoretical Aspects of Homogeneous Catalysis by Piet W.N.M. van Leeuwen,Keiji Morokuma,J.H. van Lenthe Pdf

This publication is the first to present the quantitative application of quantum chemistry to organometallic reactions. Great progress has been made in recent years in the calculation of transition states of organometallic conversions in both homo and heterogeneous catalysis. This volume, which contains seven contributions by leading scientists, deals with key reactions of homogeneous catalysis including oxidative addition, migratory insertions, 2+2 additions, the Wacker reaction, and epoxidation. The book provides experimental chemists with an up-to-date overview of the state of the art in this field, and will stimulate an adjustment of views previously based on semiempirical calculations. For researchers and advanced graduate students whose work involves organometallics and catalysis.

Author : Danail D. Bonchev,O.G. Mekenyan
Publisher : Springer Science & Business Media
Page : 291 pages
File Size : 45,5 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 : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Elsevier
Page : 444 pages
File Size : 55,7 Mb
Release : 2015-12-16
Category : Science
ISBN : 9781608059782

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Frontiers in Computational Chemistry: Volume 2 by Zaheer Ul-Haq,Jeffry D. Madura Pdf

Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more. Brings together a wide range of research into a single collection to help researchers keep up with new methods Uniquely focuses on computational chemistry approaches that can accelerate drug design Makes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics