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• 1 Potential Energy Surfaces of Chemical Reactions.- 1.1 Introduction. Mechanism of Chemical Reaction and Quantum Chemistry.- 1.2 Choice of a Coordinate System and the Representation of a PES.- 1.3 Topography of the PES and Properties of a Reacting System.- 1.3.1 Critical Points.- 1.3.2 The Regions of the Minima on the PES.- 1.3.2.1 Vibrational Spectrum of Molecules.- 1.3.2.2 Calculation of Thermodynamic Functions of Molecules.- 1.3.2.3 Topological Definition of Molecular Structure.- 1.3.2.4 Structural Diagrams.- 1.3.3 Saddle Points on the PES. Transition States.- 1.3.3.1 Localization of the Transition States on the PES.- 1.3.3.2 Symmetry Selection Rules for Transition State Structures.- 1.3.3.3 Calculation of Activation Parameters of Reactions and of Kinetic Isotopic Effects.- 1.3.4 Pathway of a Chemical Reaction.- 1.3.4.1 Ambiguity of the Definition.- 1.3.4.2 A More Accurate Definition of the MERP and the Reaction Coordinate.- 1.3.4.3 Symmetry Demands on the Reaction Path.- 1.3.4.4 Chiral and Achiral Pathways of Degenerate Reactions.- 1.3.5 Empirical Correlations of the Reaction Pathways.- 1.3.5.1 Molecular Vibrations and the Reaction Coordinate.- 1.3.5.2 The Principle of Least-Motion.- 1.3.5.3 Structural Correlations of the Pathways of Chemical Reactions.- 1.4 Dynamic Approach.- 1.5 Tunnelling Effects in Chemical Reactions.- 1.6 Description of Nonadiabatic Reactions.- References.- 2 Quantum Chemical Methods for Calculating Potential Energy Surfaces.- 2.1 General Requirements upon the Methods for Calculating Potential Energy Surfaces.- 2.2 Nonempirical (ab initio) Methods. The Hartree-Fock Method.- 2.2.1 Closed Electron Shells.- 2.2.2 Open Electron Shells.- 2.2.3 Basis Sets of Atomic Orbitals.- 2.2.4 Electron Correlation.- 2.2.5 The Problem of Stability of Hartree-Fock Solutions.- 2.3 Semiempirical Methods.- 2.3.1 The Extended Huckel Method.- 2.3.2 Semiempirical Selfconsistent Field Methods.- 2.3.2.1 The CNDO/2 Method.- 2.3.2.2 The MINDO/3 Method.- 2.3.2.3 The MNDO Method.- 2.3.2.4 The AM1 Method.- References.- 3 Effects of the Medium.- 3.1 A General Scheme for Calculating the Solvation Effects.- 3.2 Macroscopic Approximation.- 3.2.1 General Theory.- 3.2.2 Model Hamiltonians in the Macroscopic Approximation.- 3.2.2.1 Model Hamiltonian in the Kirkwood Approximation.- 3.2.2.2 A Model Hamiltonian Based on the Born Formula. Scheme of Solvatons.- 3.2.2.3 The Scheme of Virtual Charges.- 3.2.2.4 The Theory of Selfconsistent Reactive Field.- 3.3 Discrete Representation of Solvent Molecules. Model Hamiltonians in the Microscopic Approximation.- 3.4 Specific Features of the Supermolecular Approach in Studies of Solvation Effects.- 3.5 Statistical Methods for Studying Solutions.- References.- 4 Orbital Interactions and the Pathway of a Chemical Reaction.- 4.1 The Role of Frontier Orbitals.- 4.2 Theory of Orbital Interactions.- 4.3 Components of the Interaction Energy of a Reacting System in a Transition State.- 4.4 Isolobal Analogy.- References.- 5 Substitution Reaction.- 5.1 Nucleophilic Substitution at a Tetrahedral Carbon Atom.- 5.1.1 The SN2 Reactions.- 5.1.1.1 Stereochemistry of the Reactions.- 5.1.1.2 Reaction Coordinate and the Structure of the Transition State.- 5.1.1.3 Energetics and Stoichiometric Mechanism of the Gas-Phase SN2 Reactions.- 5.1.1.4 Effect of the Solvent.- 5.1.1.5 Reactions with Retention of Configuration of the Carbon Atom.- 5.1.2 The SN1 Reactions.- 5.2 Electrophilic Substitution at the Tetrahedral Carbon Atom.- 5.3 Nucleophilic Substitution at the Carbon Atom of the Carbonyl Group.- 5.3.1 The Stoichiometric Mechanism.- 5.3.2 Homogeneous Catalysis.- 5.3.3 Stereochemistry of the Reaction.- 5.3.3.1 The Direction of Nucleophilic Attack and Orbital Steering.- 5.3.3.2 Stereochemical Control of the Breakdown of the Tetrahedral Adduct.- 5.4 Aromatic Electrophilic Substitution Reactions.- 5.5 Nucleophilic Substitution at the Nitrogen, Phosphorus, and Sulfur Centers.- 5.5.1 Substitution at the Nitrogen Atom of Nitroso- and Nitro-Groups.- 5.5.2 Substitution at the Dicoordinate Sulfur Atom.- 5.5.3 Substitution at Tricoordinate Sulfur and Phosphorus Centers.- 5.5.4 Substitution at Tetracoordinate Phosphorus.- 5.5.5 Substitution at Pentacoordinate Phosphorus.- 5.5.6 Inclusion of the Polytopal Rearrangements of Intermediates in the Overall Reaction Scheme.- References.- 6 Addition Reactions.- 6.1 Electrophilic Additions to Multiple Bonds.- 6.2 Nucleophilic Addition to Alkenes.- 6.3 Nucleophilic Addition to a Triple Bond.- References.- 7 Low-Energy Barrier Reactions. Structural Modelling.- 7.1 The Principle of Correspondence Between Structures of the Initial and the Transition State of Reaction.- 7.2 Nucleophilic Rearrangements and Tautomerizations.- 7.3 Cyclization Reactions.- 7.4 Topochemical Reactions.- References.- 8 Radical Reactions.- 8.1 Specific Features of the Theoretical Analysis of Radical Reactions.- 8.2 Free-Radical Reactions.- 8.2.1 Bond-Cleavage and Addition Reactions.- 8.2.2 Radical Substitution Reactions at the Tetrahedral Carbon Atom.- 8.3 Reactions with Formation of Biradicals.- 8.4 The Reactions of Carbenes.- 8.4.1 Addition to the Double Carbon-Carbon Bond.- 8.4.2 Insertion into ?-Bonds.- References.- 9 Electron and Proton Transfer Reactions.- 9.1 Electron Transfer Reactions.- 9.1.1 Single Electron Transfer Reactions in Organic Chemistry.- 9.1.2 Elementary Act of Electron Transfer.- 9.1.3 Theoretical Studies of the Mechanism of SRN1 Reactions.- 9.2 Proton Transfer Reactions.- 9.2.1 Potential Energy Curves and Activation Barriers.- 9.2.2 Stereochemistry.- 9.2.3 Proton Transfer in Systems with the Intramolecular Hydrogen Bonding.- 9.2.4 The Tunnelling Mechanism in Proton Transfer Reactions.- 9.2.5 Double Proton Migrations.- References.- 10 Pericyclic Reactions.- 10.1 Reactions of Cycloaddition.- 10.1.1 [2 + 2]-Cycloaddition.- 10.1.2 [4 + 2]-Cycloaddition.- 10.2 Electrocyclic Reactions.- 10.3 Sigmatropic Rearrangements.- 10.4 Haptotropic Rearrangements.- 10.5 Ion-Radical Pericyclic Reactions.- References.- List of Abbreviations.
• (source: Nielsen Book Data)

Chemistry is the science of substances (today we would say molecules) and their transformations. Central to this science is the complexity of shape and function of its typical representatives. There lies, no longer dependent on its vitalistic antecedents, the rich realm of molecular possibility called organic chemistry. In this century we have learned how to determine the three-dimensional structure of molecules. Now chemistry as whole, and organic chemistry in particular, is poised to move to the exploration of its dynamic dimension, the busy business of transformations or reactions. Oh, it has been done all along, for what else is synthesis? What I mean is that the theoretical framework accom- panying organic chemistry, long and fruitfully laboring on a quantum chemical understanding of structure, is now making the first tentative motions toward building an organic theory of reactivity. The Minkin, Simkin, Minyaev book takes us in that direction. It incorporates the lessons of frontier orbital theory and of Hartree-Fock SCF calculations; what chemical physicists have learned about trajectory calculations of selected reactions, and a simplified treatment of all-important solvent effects. It is written by professional, accomplished organic chemists for other organic chemists; it is consistently even-toned in its presentation of contending approaches. And very much up to date. That this contemporary work should emerge from a regional university in a country in which science has been highly centralized and organic chemistry not very modern, invites reflection.
(source: Nielsen Book Data)

This textbook on the application of ab initio and semi-empirical techniques for the analysis of organic reaction mechanisms is designed for chemistry undergraduates. The material is presented according to the mechanistic types: nucleophilic and electrophilic substitution, addition reactions, radical, pericyclic, proton and electron transfer reactions. Orbital and electrostatic models are used for structural correlations of interacting molecular systems along the reaction paths. Particular attention is focused on the characteristics of the transition state. The text combines phenomenology with the basic theoretical principles needed to understand and predict chemical reactivity.
(source: Nielsen Book Data)

• Contents; Part I. Problems; Part II. Solutions; REFERENCES; AUTHOR INDEX; SUBJECT INDEX.

This book is a synthesis of two of Hudlicky's earlier books outlining the many unpredictable properties of fluorine and its compounds that are not analogous to the properties of any other halogens and their compounds. It is divided into two separate sections, the first presenting peculiar reactions as problems to be solved. Each reaction can be analyzed in the lab without the help of the second section, however if a solution is not easily reached, the second section provides discussion of the problems, outlining the products of the reactions and their mechanisms. Among the 105 reactions outlined are the introduction of fluorine into organic molecules, reduction and oxidation of fluorine compounds, reactions of fluorocompounds with halogens and their derivatives, nitration, acid catalyzed reactions, organometallic syntheses, and pyrolyses. The reactions are documented in the experimental material of the earlier volumes and will be important background knowledge for anyone working in organic chemistry.
(source: Nielsen Book Data)

This monograph is the first in world chemical literature that has the review, generalization and systematization of all the problems of physical chemistry or organic peroxides. The general information concerning organic peroxide classifications, and the methods of their synthesis is given. The properties of peroxide bond are briefly considered. The structure of organic peroxides is analyzed in detail. The features of NMR spectroscopy as well as vibration spectroscopy of peroxides of a various structure are considered. Experimental data on thermal decomposition of organic peroxides in the gas phase and in solution are generalized. The influence of high pressure and cage effect on thermal decomposition of peroxides is described. Further, the acid-catalyzed reaction of decomposition, synthesis and transformations of organic peroxides are considered. The theoretical approaches to determination of thermodynamic properties of organic peroxides are considered. In the appendix kinetic and thermodynamic parameters of the representative set of peroxides are described and the areas of their application are specified. The examples of synthesis of the large set of organic peroxides are given. This monograph is intended for scientists, engineers and technicians, PhDs and students specializing in organic, physical, or polymer chemistry, biochemistry and environmental research.
(source: Nielsen Book Data)

• Introduction Dianions from C, C-Bis Deprotonations Dianions from O, C-Bis Deprotonations Dianions from N, C-Bis Deprotonations Dianions from S, C-Bis Deprotonations Index Short Copy 2.
• (source: Nielsen Book Data)

Many laboratories were reluctant at first to embrace dianion chemistry as part of the standard reaction repertoire. Today, however, researchers can comfortably draw upon the dianion literature to choose an abundance of reagents and strategies that are reliable, effective, and, in many cases, the best answer to a synthetic problem. This interesting book introduces, surveys, and consolidates carbon-based dianion chemistry. Chapter 1 serves as an introduction and as an index of the various dianions covered in the book. Chapters 2 through 5 cover the ensemble of dianion types designated by their first deprotonation site. Each chapter contains an experimental section that explains relevant protocols.
(source: Nielsen Book Data)

This book is a synthesis of two of Hudlicky's earlier books outlining the many unpredictable properties of fluorine and its compounds that are not analogous to the properties of any other halogens and their compounds. It is divided into two separate sections, the first presenting peculiar reactions as problems to be solved. Each reaction can be analyzed in the lab without the help of the second section, however if a solution is not easily reached, the second section provides discussion of the problems, outlining the products of the reactions and their mechanisms. Among the 105 reactions outlined are the introduction of fluorine into organic molecules, reduction and oxidation of fluorine compounds, reactions of fluorocompounds with halogens and their derivatives, nitration, acid catalyzed reactions, organometallic syntheses, and pyrolyses. The reactions are documented in the experimental material of the earlier volumes and will be important background knowledge for anyone working in organic chemistry.
(source: Nielsen Book Data)