Supporting Information for: "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"
Authors
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

Dataset (Published version)
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Comparison of the EPR spectra of 1 and 2 (Figure S1); additional Mössbauer spectra (Figures S2–S5); Kohn–Sham molecular orbitals with dominant metal d character (Figures S6–S8); calculated principal components of the g-tensor (Table S1); calculated J values (Table S2); transition energies and contributions of the excited states to D and E (Tables S3–S6); d-orbital splitting according to AI-LFT (Table S7); composition of the multideterminant wave function of the ground and selected excited states (Table S8).
Keywords:
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 BipyramidalSource:
The Journal of Physical Chemistry C, 2019Publisher:
- American Chemical Society (ACS)
Funding / projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
- Interactions of natural products, their derivatives and coordination compounds with proteins and nucleic acids (RS-172055)
- Slovenian Research Agency (P1-0175)
- Slovenian Research Agency (P1-0112)
- Southern Federal University
Note:
- This is Supplementary information for: 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" 123, no. 51 (2019):31142-31155, https://dx.doi.org/ 10.1021/acs.jpcc.9b08066
- The published version of the article: http://cer.ihtm.bg.ac.rs/handle/123456789/3314
- The peer-reviewed version of the article: http://cer.ihtm.bg.ac.rs/handle/123456789/3269
Related info:
- Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/3314 - Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/3269 - Referenced by
https://doi.org/10.1021/acs.jpcc.9b08066
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IHTMTY - DATA 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/123456789/4438 AB - Comparison of the EPR spectra of 1 and 2 (Figure S1); additional Mössbauer spectra (Figures S2–S5); Kohn–Sham molecular orbitals with dominant metal d character (Figures S6–S8); calculated principal components of the g-tensor (Table S1); calculated J values (Table S2); transition energies and contributions of the excited states to D and E (Tables S3–S6); d-orbital splitting according to AI-LFT (Table S7); composition of the multideterminant wave function of the ground and selected excited states (Table S8). PB - American Chemical Society (ACS) T2 - The Journal of Physical Chemistry C T1 - Supporting Information for: "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" DO - 10.1021/acs.jpcc.9b08066.s001 ER -
@misc{ 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 = "Comparison of the EPR spectra of 1 and 2 (Figure S1); additional Mössbauer spectra (Figures S2–S5); Kohn–Sham molecular orbitals with dominant metal d character (Figures S6–S8); calculated principal components of the g-tensor (Table S1); calculated J values (Table S2); transition energies and contributions of the excited states to D and E (Tables S3–S6); d-orbital splitting according to AI-LFT (Table S7); composition of the multideterminant wave function of the ground and selected excited states (Table S8).", publisher = "American Chemical Society (ACS)", journal = "The Journal of Physical Chemistry C", title = "Supporting Information for: "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"", doi = "10.1021/acs.jpcc.9b08066.s001" }
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). Supporting Information for: "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).. https://doi.org/10.1021/acs.jpcc.9b08066.s001
Darmanović D, Shcherbakov IN, Duboc C, Spasojević V, Hanžel D, Anđelković K, Radanović D, Turel I, Milenković MR, Gruden M, Čobeljić B, Zlatar M. Supporting Information for: "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;. doi:10.1021/acs.jpcc.9b08066.s001 .
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, "Supporting Information for: "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), https://doi.org/10.1021/acs.jpcc.9b08066.s001 . .