An approach to chemical hardness through shannon’s entropy

An analysis of the torquoselectivity effect in a ring-opening reaction through Fermi–Dirac’s entropy: revealing the origin of the stereoselectivity.

“…In this vein, since the early 1970s informational entropies have been applied to the field of density functional theory, for example, Fisher's entropy [9] which is an entropy that has the same form that the von Weizsäcker's term [10] that is related to the kinetic energy of the systems, and it is one of the main ingredients of practically any density functional, in the case of Shannon's entropy defined in terms of the electron density, Sen et al showed that its first derivative with respect to the number of electrons is related to the Fukui function [11]; in this regard, Shannon's entropy has also been associated with other concepts of theoretical chemistry, such as electron correlation, chemical structure [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26], and has also been used as a source for generating density functionals [27], With the above mentioned, informational entropies may be considered valuable tools that permit obtaining a description of the chemical systems since the perspective of the information, in this regard, for example, it has shown that one can obtain more information with the informational entropies than the traditional descriptors, such as electron energy, correlation energy, softness, hardness, among others [28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44].…”