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
TY - JOUR
AU - Anđelković, Ljubica
AU - Stepanović, Stepan
AU - Vlahović, Filip
AU - Zlatar, Matija
AU - Gruden, Maja
PY - 2016
UR - http://cer.ihtm.bg.ac.rs/handle/123456789/1928
AB - 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.
PB - Royal Soc Chemistry, Cambridge
T2 - Physical Chemistry Chemical Physics
T1 - Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
VL - 18
IS - 42
SP - 29122
EP - 29130
DO - 10.1039/c6cp03859j
ER -
@article{
author = "Anđelković, Ljubica and Stepanović, Stepan and Vlahović, Filip and Zlatar, Matija and Gruden, Maja",
year = "2016",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/1928",
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.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines",
volume = "18",
number = "42",
pages = "29122-29130",
doi = "10.1039/c6cp03859j"
}
Anđelković, L., Stepanović, S., Vlahović, F., Zlatar, M.,& Gruden, M. (2016). Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines.
Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(42), 29122-29130.
https://doi.org/10.1039/c6cp03859j
Anđelković L, Stepanović S, Vlahović F, Zlatar M, Gruden M. Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. Physical Chemistry Chemical Physics. 2016;18(42):29122-29130
Anđelković Ljubica, Stepanović Stepan, Vlahović Filip, Zlatar Matija, Gruden Maja, "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines" Physical Chemistry Chemical Physics, 18, no. 42 (2016):29122-29130,
https://doi.org/10.1039/c6cp03859j .
