Titlebook: Quantum Theory of Chemical Reactions; 1: Collision Theory, Raymond Daudel,Alberte Pullman,Alain Veillard Book 1980 D. Reidel Publishing Com

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Theoretical Study of Some Simple Organic Reactions,nes into cyclopropane and nitrogen. The structure and the electronic properties of the various transition states are discussed. In particular, it is shown that a diradical can be either a transition state, a secondary intermediate, or a “transient point” on a hillside.

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Theoretical Studies of SN2 Reactions,re generally considered for the nucleophilic substitutions .:.the SN. unimolecular substitution, which takes place in two steps:.the first step corresponding to a slow and reversible dissociation to a cationic species. This mechanism usually leads to the racemization of an optically active substrate.

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On the Use of Aromaticity Rules, Frontier Orbitals and Correlations Diagrams. Some Difficulties andave been extensively used by chemists for the study of chemical reactivity. These methods are based on the aromaticity rules [2], on the frontier orbital approximation [3], and on correlation diagrams [1]. The application of these methods, usually very simple, may sometimes presents serious difficulties. This paper is concerned with such cases.

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Recent Theoretical Developments in the Dynamical Study of Mechanistic Details in Organic Reactions, [5]. Finally the optical and geometrical isomerizations of cyclopropane were investigated from a dynamical point of view by Jean and Chapuisat, using an ab initio potential [6]. All these studies were undertaken within the framework of classical mechanics which is known to describe correctly the atomic motions [7].

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On the Use of the Electrostatic Molecular Potential in Theoretical Investigations on Chemical React S.2 reactions, and photochemical reactions. Finally practical methods which greatly reduce the computation time with respect to more straightforward applications of the electrostatic approximation are presented.

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Theoretical Study of Some Simple Organic Reactions,ation of cyclopropane; (ii) decomposition of cyclobutane into two ethylene molecules; (iii) the Diels-Alder reaction; (iv) decomposition of 1-pyrazolines into cyclopropane and nitrogen. The structure and the electronic properties of the various transition states are discussed. In particular, it is s