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Issue 42, 2016
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Resolving the origin of the multimode Jahn–Teller effect in metallophthalocyanines

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Abstract

A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn–Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc) and the phthalocyanine trianion (Pc3), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the MnII ion, and occurs over the whole system, while the MgPc complex ion possesses mainly ligand-based instability.

Graphical abstract: Resolving the origin of the multimode Jahn–Teller effect in metallophthalocyanines

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Publication details

The article was received on 03 Jun 2016, accepted on 26 Sep 2016 and first published on 28 Sep 2016


Article type: Paper
DOI: 10.1039/C6CP03859J
Citation: Phys. Chem. Chem. Phys., 2016,18, 29122-29130
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    Resolving the origin of the multimode Jahn–Teller effect in metallophthalocyanines

    Lj. Andjelković, S. Stepanović, F. Vlahović, M. Zlatar and M. Gruden, Phys. Chem. Chem. Phys., 2016, 18, 29122
    DOI: 10.1039/C6CP03859J

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