An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions

Authors

  • Jordi Poater Universitat de Girona, Campus Montilivi
  • Marcel Swart 1. Universitat de Girona, Campus Montilivi 2. Institució Catalana de Recerca i Estudis Avançats (ICREA)
  • Miquel Solà Universitat de Girona, Campus Montilivi

DOI:

https://doi.org/10.29356/jmcs.v56i3.295

Keywords:

Maximum Hardness Principle, Hardness, Conceptual Density Functional Theory – Chemical Reactivity, HOMO-LUMO gap

Abstract

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.

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Author Biographies

Jordi Poater, Universitat de Girona, Campus Montilivi

Institut de Química Computacional & Dept. de Química

Marcel Swart, 1. Universitat de Girona, Campus Montilivi 2. Institució Catalana de Recerca i Estudis Avançats (ICREA)

  1. Institut de Química Computacional & Dept. de Química

Miquel Solà, Universitat de Girona, Campus Montilivi

Institut de Química Computacional & Dept. de Química

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Published

2017-10-12

Issue

Vol. 56 No. 3 (2012): Special Issue dedicated to Prof. José Luis Gazquez

Section

Regular Articles

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