Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone
Само за регистроване кориснике
2019
Аутори
Darmanović, DarinkaShcherbakov, Igor N.
Duboc, Carole
Spasojević, Vojislav
Hanžel, Darko
Anđelković, Katarina
Radanović, Dušanka
Turel, Iztok
Milenković, Milica R.
Gruden, Maja
Čobeljić, Božidar
Zlatar, Matija
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] equatorial ligand and isothiocyanato axial ligands has been investigated by magnetic susceptibility measurements, powder X-band electron paramagnetic resonance (EPR) spectroscopy, Mössbauer spectroscopy, ab initio, and ligand-field density functional theory (LFDFT) calculations. The studied complexes display three distinct types of magnetic anisotropy. Co(II) complexes (1 and 2) show an easy plane anisotropy with large and positive D values and negligible rhombicity. The Ni(II) complex (5) has uniaxial magnetic anisotropy with a negative D value. Fe(III) complexes (3 and 4) have small zero-field splitting (ZFS) parameters. Theoretical modeling is used to rationalize the magnetic anisotropy in these systems and to identify the most important excited states that are respons...ible for the zero-field splitting. These excitations are a consequence of the electronic structure of the central metal ion in ideal pentagonal bipyramidal coordination.
Кључне речи:
Magnetic properties / Electron paramagnetic resonance spectroscopy / Quantum mechanics / Mössbauer spectroscopy / Magnetic susceptibility measurements / ab initio / Ligand Field Theory / Group theory / Magnetic anisotropy / Zero Field Splitting / LFDFT / DFT / Theoretical modeling / Symmetry / Pentagonal BipyramidalИзвор:
The Journal of Physical Chemistry C, 2019, 123, 51, 31142-31155Издавач:
- American Chemical Society (ACS)
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
- Интеракције природних производа, њихових деривата и комплексних једињења са протеинима и нуклеинским киселинама (RS-MESTD-Basic Research (BR or ON)-172055)
- Slovenian Research Agency (P1-0175)
- Slovenian Research Agency (P1-0112)
- Southern Federal University
Напомена:
- The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/3269
- Supplementary data: https://cer.ihtm.bg.ac.rs/handle/123456789/4438
Повезане информације:
- Друга верзија
https://cer.ihtm.bg.ac.rs/handle/123456789/3269 - Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/4438
DOI: 10.1021/acs.jpcc.9b08066
ISSN: 1932-7447; 1932-7455
WoS: 000505632900041
Scopus: 2-s2.0-85076722011
Институција/група
IHTMTY - JOUR AU - Darmanović, Darinka AU - Shcherbakov, Igor N. AU - Duboc, Carole AU - Spasojević, Vojislav AU - Hanžel, Darko AU - Anđelković, Katarina AU - Radanović, Dušanka AU - Turel, Iztok AU - Milenković, Milica R. AU - Gruden, Maja AU - Čobeljić, Božidar AU - Zlatar, Matija PY - 2019 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/3314 AB - Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] equatorial ligand and isothiocyanato axial ligands has been investigated by magnetic susceptibility measurements, powder X-band electron paramagnetic resonance (EPR) spectroscopy, Mössbauer spectroscopy, ab initio, and ligand-field density functional theory (LFDFT) calculations. The studied complexes display three distinct types of magnetic anisotropy. Co(II) complexes (1 and 2) show an easy plane anisotropy with large and positive D values and negligible rhombicity. The Ni(II) complex (5) has uniaxial magnetic anisotropy with a negative D value. Fe(III) complexes (3 and 4) have small zero-field splitting (ZFS) parameters. Theoretical modeling is used to rationalize the magnetic anisotropy in these systems and to identify the most important excited states that are responsible for the zero-field splitting. These excitations are a consequence of the electronic structure of the central metal ion in ideal pentagonal bipyramidal coordination. PB - American Chemical Society (ACS) T2 - The Journal of Physical Chemistry C T1 - Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone VL - 123 IS - 51 SP - 31142 EP - 31155 DO - 10.1021/acs.jpcc.9b08066 ER -
@article{ author = "Darmanović, Darinka and Shcherbakov, Igor N. and Duboc, Carole and Spasojević, Vojislav and Hanžel, Darko and Anđelković, Katarina and Radanović, Dušanka and Turel, Iztok and Milenković, Milica R. and Gruden, Maja and Čobeljić, Božidar and Zlatar, Matija", year = "2019", abstract = "Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] equatorial ligand and isothiocyanato axial ligands has been investigated by magnetic susceptibility measurements, powder X-band electron paramagnetic resonance (EPR) spectroscopy, Mössbauer spectroscopy, ab initio, and ligand-field density functional theory (LFDFT) calculations. The studied complexes display three distinct types of magnetic anisotropy. Co(II) complexes (1 and 2) show an easy plane anisotropy with large and positive D values and negligible rhombicity. The Ni(II) complex (5) has uniaxial magnetic anisotropy with a negative D value. Fe(III) complexes (3 and 4) have small zero-field splitting (ZFS) parameters. Theoretical modeling is used to rationalize the magnetic anisotropy in these systems and to identify the most important excited states that are responsible for the zero-field splitting. These excitations are a consequence of the electronic structure of the central metal ion in ideal pentagonal bipyramidal coordination.", publisher = "American Chemical Society (ACS)", journal = "The Journal of Physical Chemistry C", title = "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone", volume = "123", number = "51", pages = "31142-31155", doi = "10.1021/acs.jpcc.9b08066" }
Darmanović, D., Shcherbakov, I. N., Duboc, C., Spasojević, V., Hanžel, D., Anđelković, K., Radanović, D., Turel, I., Milenković, M. R., Gruden, M., Čobeljić, B.,& Zlatar, M.. (2019). Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone. in The Journal of Physical Chemistry C American Chemical Society (ACS)., 123(51), 31142-31155. https://doi.org/10.1021/acs.jpcc.9b08066
Darmanović D, Shcherbakov IN, Duboc C, Spasojević V, Hanžel D, Anđelković K, Radanović D, Turel I, Milenković MR, Gruden M, Čobeljić B, Zlatar M. Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone. in The Journal of Physical Chemistry C. 2019;123(51):31142-31155. doi:10.1021/acs.jpcc.9b08066 .
Darmanović, Darinka, Shcherbakov, Igor N., Duboc, Carole, Spasojević, Vojislav, Hanžel, Darko, Anđelković, Katarina, Radanović, Dušanka, Turel, Iztok, Milenković, Milica R., Gruden, Maja, Čobeljić, Božidar, Zlatar, Matija, "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone" in The Journal of Physical Chemistry C, 123, no. 51 (2019):31142-31155, https://doi.org/10.1021/acs.jpcc.9b08066 . .