Why local hyper-softness is a more appropriate local reactivity descriptor than dual descriptor and Fukui function?
Jorge I. Martínez‐Araya · Research Square · 2023
Abstract In this paper, the reason why local hyper-softness (LHS) allows to make comparisons of local reactivities among molecular systems of similar or different sizes as scientific literature has evidenced in the last ten years is analyzed. This lies on the fact that LHS is an intensive property. On the contrary, dual descriptor and Fukui functions are not. The Euler's homogeneous function theorem is invoked with the aim of providing a support that establishes the intensive nature of local softness and local hyper-softness, while confirming the sub-intensive feature of the Fukui functions and dual descriptors thus preventing to use these two latter for making comparisons of local reactivities among different size molecular systems.