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Regioselectivity in the Chemical Reactions between Molecules and Protons:  A Quantum Fluid Density Functional Study

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journal contribution
posted 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.