The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone
Само за регистроване кориснике
2023
Аутори
Stojičkov, MarkoZlatar, Matija
Mazzeo, Paolo Pio
Bacchi, Alessia
Radanović, Dušanka
Stevanović, Nevena
Jevtović, Mima
Novaković, Irena
Anđelković, Katarina
Sladić, Dušan
Čobeljić, Božidar
Gruden, Maja
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Fe(III) and Mn(II) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) have been synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, and elemental analysis. In both complexes, the thiosemicarbazone ligand is coordinated in deprotonated form through the NNS donor set of atoms. However, while Fe(III) complex is in the doublet ground state with distorted octahedral geometry, the coordination environment around Mn(II) is distorted trigonal-prismatic, and the sextet state is found to be the ground state. DFT calculations were performed to rationalize spin state preferences, and continuous shape measure describes the deviation from ideal six-coordinated polyhedral geometries in the ground and excited states. Antimicrobial activity (against a panel of Gram-negative and Gram-positive bacteria, two yeast, and one fungal strain), brine shrimp assay, and DPPH radical scave...nging activity of both complexes were evaluated, and these results relate to the electronic structure of the complexes.
Кључне речи:
Schiff base / X-ray diffraction / DFT calculations / Spin states / Antimicrobial activity / coordination / geometry / octahedral / trigonal-prismatic / continuous shape measure / bioinorganic chemistryИзвор:
Polyhedron, 2023, 237, 116389-Издавач:
- Elsevier
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-200026)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-200288)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-200168)
- Italian Ministry for Education, University and Research (MIUR, 2018-2022)
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-7750288)
Напомена:
- Accepted version of the manuscript: https://cer.ihtm.bg.ac.rs/handle/123456789/6042
- Supplementary information: https://cer.ihtm.bg.ac.rs/handle/123456789/6043
Повезане информације:
- Друга верзија
https://cer.ihtm.bg.ac.rs/handle/123456789/6042 - Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/6043
Институција/група
IHTMTY - JOUR AU - Stojičkov, Marko AU - Zlatar, Matija AU - Mazzeo, Paolo Pio AU - Bacchi, Alessia AU - Radanović, Dušanka AU - Stevanović, Nevena AU - Jevtović, Mima AU - Novaković, Irena AU - Anđelković, Katarina AU - Sladić, Dušan AU - Čobeljić, Božidar AU - Gruden, Maja PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6041 AB - Fe(III) and Mn(II) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) have been synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, and elemental analysis. In both complexes, the thiosemicarbazone ligand is coordinated in deprotonated form through the NNS donor set of atoms. However, while Fe(III) complex is in the doublet ground state with distorted octahedral geometry, the coordination environment around Mn(II) is distorted trigonal-prismatic, and the sextet state is found to be the ground state. DFT calculations were performed to rationalize spin state preferences, and continuous shape measure describes the deviation from ideal six-coordinated polyhedral geometries in the ground and excited states. Antimicrobial activity (against a panel of Gram-negative and Gram-positive bacteria, two yeast, and one fungal strain), brine shrimp assay, and DPPH radical scavenging activity of both complexes were evaluated, and these results relate to the electronic structure of the complexes. PB - Elsevier T2 - Polyhedron T1 - The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone VL - 237 SP - 116389 DO - 10.1016/j.poly.2023.116389 ER -
@article{ author = "Stojičkov, Marko and Zlatar, Matija and Mazzeo, Paolo Pio and Bacchi, Alessia and Radanović, Dušanka and Stevanović, Nevena and Jevtović, Mima and Novaković, Irena and Anđelković, Katarina and Sladić, Dušan and Čobeljić, Božidar and Gruden, Maja", year = "2023", abstract = "Fe(III) and Mn(II) complexes with condensation product of thiosemicarbazide and 2-acetylthiazole (HL1, (E)-2-(1-(thiazol-2-yl)ethylidene)hydrazine-1-carbothioamide) have been synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy, and elemental analysis. In both complexes, the thiosemicarbazone ligand is coordinated in deprotonated form through the NNS donor set of atoms. However, while Fe(III) complex is in the doublet ground state with distorted octahedral geometry, the coordination environment around Mn(II) is distorted trigonal-prismatic, and the sextet state is found to be the ground state. DFT calculations were performed to rationalize spin state preferences, and continuous shape measure describes the deviation from ideal six-coordinated polyhedral geometries in the ground and excited states. Antimicrobial activity (against a panel of Gram-negative and Gram-positive bacteria, two yeast, and one fungal strain), brine shrimp assay, and DPPH radical scavenging activity of both complexes were evaluated, and these results relate to the electronic structure of the complexes.", publisher = "Elsevier", journal = "Polyhedron", title = "The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone", volume = "237", pages = "116389", doi = "10.1016/j.poly.2023.116389" }
Stojičkov, M., Zlatar, M., Mazzeo, P. P., Bacchi, A., Radanović, D., Stevanović, N., Jevtović, M., Novaković, I., Anđelković, K., Sladić, D., Čobeljić, B.,& Gruden, M.. (2023). The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone. in Polyhedron Elsevier., 237, 116389. https://doi.org/10.1016/j.poly.2023.116389
Stojičkov M, Zlatar M, Mazzeo PP, Bacchi A, Radanović D, Stevanović N, Jevtović M, Novaković I, Anđelković K, Sladić D, Čobeljić B, Gruden M. The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone. in Polyhedron. 2023;237:116389. doi:10.1016/j.poly.2023.116389 .
Stojičkov, Marko, Zlatar, Matija, Mazzeo, Paolo Pio, Bacchi, Alessia, Radanović, Dušanka, Stevanović, Nevena, Jevtović, Mima, Novaković, Irena, Anđelković, Katarina, Sladić, Dušan, Čobeljić, Božidar, Gruden, Maja, "The interplay between spin states, geometries and biological activity of Fe(III) and Mn(II) complexes with thiosemicarbazone" in Polyhedron, 237 (2023):116389, https://doi.org/10.1016/j.poly.2023.116389 . .