Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
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, 29122-29130Publisher:
- Royal Soc Chemistry, Cambridge
Projects:
Note:
- The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/2909
DOI: 10.1039/c6cp03859j
ISSN: 1463-9076
PubMed: 27730225