Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
Article (Accepted Version)
Metadata
Show full item recordAbstract
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
Funding / projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-MESTD-Basic Research (BR or ON)-172035)
Note:
- http://cer.ihtm.bg.ac.rs/handle/123456789/1928
- This is peer-reviewed version of the article: https://dx.doi.org/10.1039/C6CP03859J
DOI: 10.1039/c6cp03859j
ISSN: 1463-9076
PubMed: 27730225
WoS: 000387024300012
Scopus: 2-s2.0-84994061062
Collections
Institution/Community
IHTMTY - JOUR AU - Anđelković, Ljubica AU - Stepanović, Stepan AU - Vlahović, Filip AU - Zlatar, Matija AU - Gruden, Maja PY - 2016 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2909 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", 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. in 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. in Physical Chemistry Chemical Physics. 2016;18(42):29122-29130. doi:10.1039/c6cp03859j .
Anđelković, Ljubica, Stepanović, Stepan, Vlahović, Filip, Zlatar, Matija, Gruden, Maja, "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines" in Physical Chemistry Chemical Physics, 18, no. 42 (2016):29122-29130, https://doi.org/10.1039/c6cp03859j . .