Abstract

The reactivity of Co(II) phthalocyanine toward the oxidation of 2-mercaptoethanol was investigated using first principle theoretical methods. Calculations have been carried out using a hybrid Hartree-Fock/density functional approach (PBE0). Solvent effects have been included through a polarizable continuum model (C-PCM), while surface effects have been mimicked by a supramolecular (phthalocyanine+carbon cluster) approach. The influences of chemical environment and of the medium on reactivity were analyzed using two different reactivity descriptors, the donor-acceptor intermolecular hardness and the electrophilicity index. Our results show that solvent and surface have a cooperative effect, both increasing the reactivity of the adsorbed complex. © 2003 Elsevier B.V. All rights reserved.