Abstract

POATER, Jordi; SWART, Marcel  and  SOLA, Miquel. An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions. J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.311-315. ISSN 1870-249X.

We have computationally explored the fulfillment of the Maximum Hardness Principle in chemical reactions. To this end we have selected a well-defined series of 34 exothermic chemical reactions (the so-called BH76 test) and we have calculated the hardness of reactants, transition state, and products. Our results show that for only 18% of the reactions studied the hardness of the reactants is, at the same time, lower than that of the products and greater than that of the transition state, in agreement with the Maximum Hardness Principle. In most reactions we find that either the transition state has a higher hardness than the reactants or the reactants are harder that the products or both, and, therefore our results show that the Maximum Hardness Principle is disobeyed in most chemical reactions.

Keywords : Maximum Hardness Principle; Hardness; Conceptual Density Functional Theory - Chemical Reactivity; HOMO-LUMO gap.

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