Computational study of the spin-state energetics in manganese phthalocyanine
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Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground state of the system. Mn(II) in MnPc has five d-electrons that can be distributed in a square-planar environment in three different ways: with a maximum number of unpaired electrons – the high spin state, with maximally paired electrons – the low spin state, or intermediate spin. The intermediate spin is the ground state, however, different ground
electronic states within this spin multiplicity are still a subject of debate in the literature. In order to clarify these issues we performed Density Functional Theory (DFT) calculations with various Density Functional Approximations (DFAs) reliable for the spin state energetics. Moreover, lowest-lying states, 4Eg, is the subject to the Jahn-Teller (JT) distortion.
Ključne reči:
DFT / spin states / Mn(II) / Density Functional Approximations (DFAs) / Jahn-Teller effectIzvor:
Book of Abstracts - ECOSTBio: Fifth Scientific Workshop, September 8-9, 2016, Krakow, Poland, 2016, 34-34Izdavač:
- COST Action CM1305
- Krakow, Poland : Faculty of Chemistry, Jagiellonian University
Finansiranje / projekti:
- COST Action CM1305 - ECOSTBio (Explicit Control Over Spin-states in Technology and Biochemistry)
Institucija/grupa
IHTMTY - CONF AU - Anđelković, Ljubica AU - Zlatar, Matija AU - Swart, Marcel AU - Gruden, Maja PY - 2016 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/5926 AB - Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground state of the system. Mn(II) in MnPc has five d-electrons that can be distributed in a square-planar environment in three different ways: with a maximum number of unpaired electrons – the high spin state, with maximally paired electrons – the low spin state, or intermediate spin. The intermediate spin is the ground state, however, different ground electronic states within this spin multiplicity are still a subject of debate in the literature. In order to clarify these issues we performed Density Functional Theory (DFT) calculations with various Density Functional Approximations (DFAs) reliable for the spin state energetics. Moreover, lowest-lying states, 4Eg, is the subject to the Jahn-Teller (JT) distortion. PB - COST Action CM1305 PB - Krakow, Poland : Faculty of Chemistry, Jagiellonian University C3 - Book of Abstracts - ECOSTBio: Fifth Scientific Workshop, September 8-9, 2016, Krakow, Poland T1 - Computational study of the spin-state energetics in manganese phthalocyanine SP - 34 EP - 34 UR - https://hdl.handle.net/21.15107/rcub_cer_5926 ER -
@conference{ author = "Anđelković, Ljubica and Zlatar, Matija and Swart, Marcel and Gruden, Maja", year = "2016", abstract = "Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground state of the system. Mn(II) in MnPc has five d-electrons that can be distributed in a square-planar environment in three different ways: with a maximum number of unpaired electrons – the high spin state, with maximally paired electrons – the low spin state, or intermediate spin. The intermediate spin is the ground state, however, different ground electronic states within this spin multiplicity are still a subject of debate in the literature. In order to clarify these issues we performed Density Functional Theory (DFT) calculations with various Density Functional Approximations (DFAs) reliable for the spin state energetics. Moreover, lowest-lying states, 4Eg, is the subject to the Jahn-Teller (JT) distortion.", publisher = "COST Action CM1305, Krakow, Poland : Faculty of Chemistry, Jagiellonian University", journal = "Book of Abstracts - ECOSTBio: Fifth Scientific Workshop, September 8-9, 2016, Krakow, Poland", title = "Computational study of the spin-state energetics in manganese phthalocyanine", pages = "34-34", url = "https://hdl.handle.net/21.15107/rcub_cer_5926" }
Anđelković, L., Zlatar, M., Swart, M.,& Gruden, M.. (2016). Computational study of the spin-state energetics in manganese phthalocyanine. in Book of Abstracts - ECOSTBio: Fifth Scientific Workshop, September 8-9, 2016, Krakow, Poland COST Action CM1305., 34-34. https://hdl.handle.net/21.15107/rcub_cer_5926
Anđelković L, Zlatar M, Swart M, Gruden M. Computational study of the spin-state energetics in manganese phthalocyanine. in Book of Abstracts - ECOSTBio: Fifth Scientific Workshop, September 8-9, 2016, Krakow, Poland. 2016;:34-34. https://hdl.handle.net/21.15107/rcub_cer_5926 .
Anđelković, Ljubica, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "Computational study of the spin-state energetics in manganese phthalocyanine" in Book of Abstracts - ECOSTBio: Fifth Scientific Workshop, September 8-9, 2016, Krakow, Poland (2016):34-34, https://hdl.handle.net/21.15107/rcub_cer_5926 .