Supporting information for: "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone"
Authors
Keškić, TanjaJagličić, Zvonko
Pevec, Andrej
Čobeljić, Božidar
Radanović, Dušanka
Gruden, Maja
Turel, Iztok
Anđelković, Katarina
Brčeski, Ilija
Zlatar, Matija
Dataset (Published version)
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Table S1. Structural and magnetic parameters of related bis(μ-1,1-azido) bridged Ni(II) complexes. Table S2. Hydrogen-bond parameters for complex 1a. Table S3. Hydrogen-bond parameters for complex 1b. Figure S1. Crystal packing of 1a showing a) the dimers of 1a self-assembled within a layer parallel with the (001) lattice plane (view along c axis) and b) the role of solvent water molecule (side view). Figure S2. Crystal packing of 1b showing dimeric units connected by heterodromic water cycles. a) View along b axis. b) View along c axis. Table S4. Calculated Mulliken Ni(II) spin population values in the ferromagnetic states for 19 Ni(II) binuclear complexes with different DFAs. Figure S3. Model systems based on crystal structure of 1a Figure S4. Model systems based on crystal structure of 1b Table S5. Energy Decomposition Analysis at BP86-D4/TZP level of theory of bonding between monomeric structures of 1a and 1b with H2O Figure S5. Most important density deformation channels from EDA–...NOCV analysis of the interaction of monomeric structures of 1a and 1b with H2O.
Keywords:
Ni(II) binuclear complexes / X-ray structure / Ferromagnetic coupling / broken symmetry DFT / Double-hybrid functionals / Energy Decomposition Analysis / DFT / exchange coupling / crystal water / double end-on azido bridgeSource:
Polyhedron, 2020Publisher:
- Elsevier
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
- Slovenian Research Agency (P1-0175)
- Slovenian Research Agency (P2-0348)
Note:
- This is supplementary information for: Keškić, T.; Jagličić, Z.; Pevec, A.; Čobeljić, B.; Radanović, D.; Gruden, M.; Turel, I.; Anđelković, K.; Brčeski, I.; Zlatar, M. Synthesis, X-Ray Structures and Magnetic Properties of Ni(II) Complexes of Heteroaromatic Hydrazone. Polyhedron 2020, 191, 114802. https://doi.org/10.1016/j.poly.2020.114802
- Crystallographic data (CCDC 2009327): https://cer.ihtm.bg.ac.rs/handle/123456789/4441
- Crystallographic data (CCDC 2009328): https://cer.ihtm.bg.ac.rs/handle/123456789/4440
- The published version: https://cer.ihtm.bg.ac.rs/handle/123456789/3684
- The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/3685
Related info:
- Referenced by
https://doi.org/10.1016/j.poly.2020.114802 - Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/3684 - Referenced by
https://cer.ihtm.bg.ac.rs/handle/123456789/3685
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IHTMTY - DATA AU - Keškić, Tanja AU - Jagličić, Zvonko AU - Pevec, Andrej AU - Čobeljić, Božidar AU - Radanović, Dušanka AU - Gruden, Maja AU - Turel, Iztok AU - Anđelković, Katarina AU - Brčeski, Ilija AU - Zlatar, Matija PY - 2020 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4439 AB - Table S1. Structural and magnetic parameters of related bis(μ-1,1-azido) bridged Ni(II) complexes. Table S2. Hydrogen-bond parameters for complex 1a. Table S3. Hydrogen-bond parameters for complex 1b. Figure S1. Crystal packing of 1a showing a) the dimers of 1a self-assembled within a layer parallel with the (001) lattice plane (view along c axis) and b) the role of solvent water molecule (side view). Figure S2. Crystal packing of 1b showing dimeric units connected by heterodromic water cycles. a) View along b axis. b) View along c axis. Table S4. Calculated Mulliken Ni(II) spin population values in the ferromagnetic states for 19 Ni(II) binuclear complexes with different DFAs. Figure S3. Model systems based on crystal structure of 1a Figure S4. Model systems based on crystal structure of 1b Table S5. Energy Decomposition Analysis at BP86-D4/TZP level of theory of bonding between monomeric structures of 1a and 1b with H2O Figure S5. Most important density deformation channels from EDA–NOCV analysis of the interaction of monomeric structures of 1a and 1b with H2O. PB - Elsevier T2 - Polyhedron T1 - Supporting information for: "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone" UR - https://hdl.handle.net/21.15107/rcub_cer_4439 ER -
@misc{ author = "Keškić, Tanja and Jagličić, Zvonko and Pevec, Andrej and Čobeljić, Božidar and Radanović, Dušanka and Gruden, Maja and Turel, Iztok and Anđelković, Katarina and Brčeski, Ilija and Zlatar, Matija", year = "2020", abstract = "Table S1. Structural and magnetic parameters of related bis(μ-1,1-azido) bridged Ni(II) complexes. Table S2. Hydrogen-bond parameters for complex 1a. Table S3. Hydrogen-bond parameters for complex 1b. Figure S1. Crystal packing of 1a showing a) the dimers of 1a self-assembled within a layer parallel with the (001) lattice plane (view along c axis) and b) the role of solvent water molecule (side view). Figure S2. Crystal packing of 1b showing dimeric units connected by heterodromic water cycles. a) View along b axis. b) View along c axis. Table S4. Calculated Mulliken Ni(II) spin population values in the ferromagnetic states for 19 Ni(II) binuclear complexes with different DFAs. Figure S3. Model systems based on crystal structure of 1a Figure S4. Model systems based on crystal structure of 1b Table S5. Energy Decomposition Analysis at BP86-D4/TZP level of theory of bonding between monomeric structures of 1a and 1b with H2O Figure S5. Most important density deformation channels from EDA–NOCV analysis of the interaction of monomeric structures of 1a and 1b with H2O.", publisher = "Elsevier", journal = "Polyhedron", title = "Supporting information for: "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone"", url = "https://hdl.handle.net/21.15107/rcub_cer_4439" }
Keškić, T., Jagličić, Z., Pevec, A., Čobeljić, B., Radanović, D., Gruden, M., Turel, I., Anđelković, K., Brčeski, I.,& Zlatar, M.. (2020). Supporting information for: "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone". in Polyhedron Elsevier.. https://hdl.handle.net/21.15107/rcub_cer_4439
Keškić T, Jagličić Z, Pevec A, Čobeljić B, Radanović D, Gruden M, Turel I, Anđelković K, Brčeski I, Zlatar M. Supporting information for: "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone". in Polyhedron. 2020;. https://hdl.handle.net/21.15107/rcub_cer_4439 .
Keškić, Tanja, Jagličić, Zvonko, Pevec, Andrej, Čobeljić, Božidar, Radanović, Dušanka, Gruden, Maja, Turel, Iztok, Anđelković, Katarina, Brčeski, Ilija, Zlatar, Matija, "Supporting information for: "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone"" in Polyhedron (2020), https://hdl.handle.net/21.15107/rcub_cer_4439 .