Journal of Physical Chemistry A, Vol.108, No.4, 658-664, 2004
Regioselectivity in the chemical reactions between molecules and protons: A quantum fluid density functional study
Proton-molecule collisions mimicking various chemical reactions are studied within a quantum fluid density functional framework. The regioselectivity of a proton attack is clearly delineated through the dynamic hardness and polarizability profiles. A time-dependent version of the HSAB principle is found to be operative.