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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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Supplementary files

Article information


Submitted
03 Jun 2016
Accepted
26 Sep 2016
First published
28 Sep 2016

Phys. Chem. Chem. Phys., 2016,18, 29122-29130
Article type
Paper

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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