Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions

Quantum molecular similarity measures are used together with structural proximity and isosynchronicity parameters as interpretative tools to understand better how a reaction proceeds along the reaction coordinate. Both Hammond and anti-Hammond behavior can be easily predicted and interpreted by means of the analysis presented. Further, this methodology shows that the effect of a uniform electric field on the reaction coordinate of a Walden inversion reaction should be regarded from the transition state point of view, in such a way that one can say that the reactant complex is becoming transition state-like.