Reaction paths, hardness profiles

The performance of the method proposed above in the calculation of absolute hardness values of a set of neutral atoms and molecules is investigated. The Fukui indices and the polarization functions for the a-bonds of test molecules are also reported. Finally, the maximum hardness principle was checked by studying the "hardness profile" along the reaction path for the isomerization of HCN and 03H+ systems. 

Since it is well known that during a reaction the reactivity of a chemical species changes, the study of the "hardness profile" along the reaction path would be of great interest and numerical results have started accumulating [52-60]. In this context we have considered different isomerization processes studying the hardness... 

When looking at the change of the hardness along the reaction path (the so-called hardness profile ), it was found in many cases that the hardness goes through a minimum at the transition state. Studies are also available where the aromaticity is measured along a reaction... 

Datta D (1992) Hardness profile of a reaction path. J Phys Chem 96(6) 2409-2410... 

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