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Article

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

Supporting Info

P. K. Chattaraj* and B. Maiti

Department of Chemistry, Indian Institute of Technology, Kharagpur - 721 302, India

J. Phys. Chem. A, 2004, 108 (4), pp 658–664

DOI: 10.1021/jp035156a

Publication Date (Web): January 6, 2004

Corresponding author. E-mail: pkc@chem.iitkgp.ernet.in.

Abstract

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.

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