Theoretical study of the interaction energy profile of cobalt phthalocyanine and 2-mercaptoethanol.: Effect of the graphite on the global reactivity

A theoretical rationalization of the interaction between a cobalt phthalocyanine (CoPc) and 2-mercaptoethanol (2ME) at PM3(tm) semi-empirical level of calculation is performed. The Interaction Energy Profile (IEP) is obtained along the r(Co).(.s) reaction coordinate which allows the identification of the relevant species involved in the interaction; i.e. the A structure at r(Co)..(.s) = 2.2 Angstrom, the transition state (TS) at r(Co)...(s) =3.3 Angstrom and the B structure at r(Co)...(s) =3.9 Angstrom. Reactivity descriptors such as frontier molecular orbitals, Fukui function and local hardness are applied to the three species in order to identify the reactivity sites and to explain the interaction between CoPc and 2ME. (C) 2002 Elsevier Science B.V. All rights reserved.