Regioselectivity in the Chemical Reactions between Molecules and Protons: A Quantum Fluid Density Functional Study
journal contributionposted on 2004-01-29, 00:00 authored by P. K. Chattaraj, B. Maiti
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.