Titlebook: Quantum Chemistry of Organic Compounds; Mechanisms of Reacti Vladimir I. Minkin,Boris Ya. Simkin,Ruslan M. Miny Textbook 1990 Springer-Verl

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Low-Energy Barrier Reactions. Structural Modelling,on state structure as well as the optimal trajectory for drawing together of the reactants in the zone of its formation. Usual structural changes, such as introduction of substituents, do not substantially alter the configuration of interacting centers in the neighborhood of a transition state, prov

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Radical Reactions,reacting system is usually retained. The calculation of the systems with open electron shells is a rather harder task requiring the use of the UHF approximation and the inclusion of electron correlation corrections. For radical reactions, drawing together of the PES’s of different electron states is

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Pericyclic Reactions,matropic) cycloaddition reactions. The rules of selection of preferable structures for transition states of these reactions based on the principles of orbital approach have found wide acceptance and may serve as an example of an eifective qualitative theory. One should not, however, forget that the

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Orbital Interactions and the Pathway of a Chemical Reaction,ve and semiquantitative arguments of the theories of conservation of the orbital symmetry [1], and of orientation and stereoselection [2, 3], this concept establishes a clear-cut interconnection among the symmetry properties, the amplitudes of interacting orbitals and the optimal pathways for the approaching reactants.

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Electron and Proton Transfer Reactions,iated with peculiar features characterizing the intrinsic mechanism of the elementary steps of electron and proton transfer and with the role they play in the overall stoichiometric mechanism of a number of organic and bioorganic reactions.

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含糊

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 e978-3-642-75681-8978-3-642-75679-5