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A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks
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Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
Lj Andjelković1, S Stepanović1, F Vlahović2
1Department of Chemistry, IChTM, University of Belgrade, Studentski Trg 12-16, 11001 Belgrade, Republic of Serbia.
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.
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