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Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines

Cristian Linares-Flores, Ramiro Arratia-Pérez, and Desmond MacLeod Carey

Universidad Autónoma de Chile, San Miguel, Chile

 

E-mail: desmond.macleod@uautonoma.cl

Abstract: In this article, we employed density functional theory calculation methods to determine the relationship between the chemical hardness (η), intermolecular chemical hardness (ηDA), and nucleophilicity (N) chemical reactivity descriptors, as well as the energy of the occupied frontier orbitals (Ea1g), and the electrocatalytic activity of different metallophthalocyanines [MPc’s with M=Cr(II), Mn(II), Fe(II), Co(I), Ni(II), and Cu(II)] for the oxygen reduction reaction. Our results suggest that ηDA, N, and Ea1g are appropriate parameters to estimate the electrocatalytic activity. On the other hand, the type of the metallic center determines the strength of the oxygen-binding energy, where a strong electronic interaction promotes the efficient electro-reduction of the dioxygen molecule, which is observed experimentally as a high catalytic activity.

Keywords: Metallophthalocyanines; Chemical hardness; Intermolecular chemical hardness; Nucleophilicity index

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-017-0212-x

 

Chemical Papers 71 (11) 2185–2194 (2017)

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