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

Cristian Linares-Flores, Ramiro Arratia-Pérez, Desmond Macleod Carey

Resultado de la investigación: Contribución a la publicaciónArticle

Resumen

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.

Idioma originalEnglish
Páginas (desde - hasta)1-10
Número de páginas10
PublicaciónChemical Papers
Identificadores de objetos digitales
EstadoAccepted/In press - 7 jun 2017

Huella dactilar

Oxygen
Oxidation-Reduction
Chemical reactivity
Catalyst activity
Hardness
Accounts Payable and Receivable
Alcuronium
Binding energy
Density functional theory
Molecules
Community Psychiatry
Cardiotonic Agents

Keywords

    ASJC Scopus subject areas

    • Chemistry(all)
    • Biochemistry
    • Chemical Engineering(all)
    • Industrial and Manufacturing Engineering
    • Materials Chemistry

    Citar esto

    Linares-Flores, Cristian; Arratia-Pérez, Ramiro; Macleod Carey, Desmond / Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines.

    En: Chemical Papers, 07.06.2017, p. 1-10.

    Resultado de la investigación: Contribución a la publicaciónArticle

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    title = "Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines",
    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 = "Chemical hardness, Intermolecular chemical hardness, Metallophthalocyanines, Nucleophilicity index",
    author = "Cristian Linares-Flores and Ramiro Arratia-Pérez and {Macleod Carey}, Desmond",
    year = "2017",
    month = "6",
    doi = "10.1007/s11696-017-0212-x",
    pages = "1--10",
    journal = "Chemical Papers",
    issn = "0366-6352",
    publisher = "Walter de Gruyter GmbH",

    }

    Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines. / Linares-Flores, Cristian; Arratia-Pérez, Ramiro; Macleod Carey, Desmond.

    En: Chemical Papers, 07.06.2017, p. 1-10.

    Resultado de la investigación: Contribución a la publicaciónArticle

    TY - JOUR

    T1 - Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines

    AU - Linares-Flores,Cristian

    AU - Arratia-Pérez,Ramiro

    AU - Macleod Carey,Desmond

    PY - 2017/6/7

    Y1 - 2017/6/7

    N2 - 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.

    AB - 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.

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    KW - Intermolecular chemical hardness

    KW - Metallophthalocyanines

    KW - Nucleophilicity index

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