Semi-empirical AM-1 Studies on Porphyrin - Modern Trends in Chemistry and Chemical Engineering - page 136

tual density functional reactivity descriptor, the Fukui function, and local softness is
to provide a quantitative representation of qualitative concepts. One goal of this work
is to show that the explanation that the largest value of the Fukui function and local
softness allow one to identify the softest and hardest center of a molecule is always
not correct always. Thus further work is certainly warranted. In particular, the condi-
tions under which mathematical and the chemical formulations of the two parameters
coincide need to be explored. Most ambitiously the density functional theorist should
examine whether there may be alternative mathematical definition for them that more
faithfully model the eponymous chemical concepts.

KEYWORDS

• Fukui functions

• Ligand

• Macrocycle

• Metallocomplexes

• Porphyrins

• Tetraphenylporphyrin