title: 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 MnIIion, and occurs over the whole system, while the MgPc-complex ion possesses mainly ligand-based instability.
authors.affiliation: Department of Chemistry, IChTM, University of Belgrade, Studentski Trg 12-16, 11001 Belgrade, Republic of Serbia.
authors.forename: Lj
authors.initials: L
authors.lastname: Andjelković
authors.affiliation: Department of Chemistry, IChTM, University of Belgrade, Studentski Trg 12-16, 11001 Belgrade, Republic of Serbia.
authors.forename: S
authors.initials: S
authors.lastname: Stepanović
authors.affiliation: Innovation Center of the Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, 11001 Belgrade, Republic of Serbia.
authors.forename: F
authors.initials: F
authors.lastname: Vlahović
authors.affiliation: Department of Chemistry, IChTM, University of Belgrade, Studentski Trg 12-16, 11001 Belgrade, Republic of Serbia.
authors.forename: M
authors.identifier: http://orcid.org/0000-0002-3809-0940
authors.initials: M
authors.lastname: Zlatar
authors.affiliation: Center for Computational Chemistry and Bioinformatics, Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, 11001 Belgrade, Republic of Serbia. gmaja@chem.bg.ac.rs.
authors.forename: M
authors.initials: M
authors.lastname: Gruden