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Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines

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2016
Authors
Anđelković, Ljubica
Stepanović, Stepan
Vlahović, Filip
Zlatar, Matija
Gruden, Maja
Article (Published version)
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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 Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.
Source:
Physical Chemistry Chemical Physics, 2016, 18, 42, 29122-29130
Publisher:
  • Royal Soc Chemistry, Cambridge
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
Note:
  • The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/2909

DOI: 10.1039/c6cp03859j

ISSN: 1463-9076

PubMed: 27730225

WoS: 000387024300012

Scopus: 2-s2.0-84994061062
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1928
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