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Theoretical evidence of the Ni(III) participation in the chlorophenol oxidation on tetrasulphonated nickel phthalocyanine by Gloria I. Cárdenas-Jirón; Cristhian Berríos is a Physics and Astronomy article available to read on EtoBox.

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## Abstract A theoretical methodology at B3LYP/LACVP(d)++ level for describing the oxidation of six chlorophenols (CP) on a nickel tetrasulphonated phthalocyanine (NiTSPc) is presented. The chlorophenols studied are: 2‐chlorophenol (2‐CP), 4‐chlorophenol (4‐CP), 2,4‐dichlorophenol (2,4‐CP), 2,6‐dichlorophenol (2,6‐CP), 2,4,6‐trichlorophenol (2,4,6‐CP), and pentachlorophenol (P‐CP). On the basis of the experimental facts obtained by cyclic voltammetry, where the CP oxidation was carried out on poly‐NiTSPc modified glassy carbon electrodes, the different stages (A–D) produced along the oxidation–reduction process were characterized at theoretical level, thereby obtaining their molecular and electronic structures. We found that the stage C, represented by the interaction of a chlorophenol anion with the Ni(III) complex shows, except in 2,4‐CP and P‐CP, the CP oxidation in all chlorophenols. These results predict Ni(III) to be the oxidation state that produce the oxidation of chlorophenol, in complete agreement with the experimental results. Natural bond analysis gives evidence for explaining why 2,4‐CP and P‐CP do not show a CP oxidation. A strong delocalization toward a α‐carbon of t

Who reads Theoretical evidence of the Ni(III) participation in the chlorophenol oxidation on tetrasulphonated nickel phthalocyanine?

Author

Gloria I. Cárdenas-Jirón; Cristhian Berríos

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2008

Language

EN

Field

Physics and Astronomy (Physical Sciences)