ANALYSIS OF ORGANIC-REACTIONS ON THE FRAMEWORK OF A 3-DIMENSIONAL REACTION DIAGRAM .2. THE ESTIMATION OF THE FORMATION ENERGY OF THE ION-MOLECULE COMPLEXES IN THE GAS-PHASE S(N)2 REACTIONS

The application of a newly developed three-dimensional reaction diagram for the estimation of the energy of formation of ion-molecule complexes in gas- phase S(N)2 reactions is presented. The cubic diagram and the developed mathematical model permit the explanation of the appearance of energetic minima on the reaction coordinate, predict the value of these minima, and give opportunity for the determination of the value of the barriers between them. The values of DELTAE(dest) of reactants in comparison with the state corresponding to the optimal distribution of their electron density are determined. The new parameter, tau, which is a measure of polarizability of the reacting particles is proposed.