Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"
Аутори
Adejumo, Temiloluwa T.Danopoulou, Marianna
Zorba, Leandros P.
Pevec, Andrej
Zlatar, Matija
Radanović, Dušanka
Savić, Milica
Gruden, Maja
Anđelković, Katarina
Turel, Iztok
Čobeljić, Božidar
Vougioukalakis, Georgios C.
Скуп података (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity.
The structural parameters, the selected bond lengths and angles and the raw data of the IR and NMR spectra for complexes 3 and 4 and their corresponding ligands. Additional computational results. Cartesian coordinates of all DFT optimized structures.
Кључне речи:
Zn(II) complexes / hydrazone ligands / NNO donor set / NNS donor set / Synthesis / Crystal structures / Catalytic activity / KA2 coupling reaction / Frontier orbitals / Conceptual DFT / DFT / electronic chemical potential / molecular hardness / molecular softness / electrophilicity index / finite difference linearisation / reactivity descriptors / electronic structure / structure-activity correlationИзвор:
European Journal of Inorganic Chemistry, 2023Издавач:
- Wiley
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-MESTD-inst-2020-200026)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- TMMagCat - Tailoring Molecular Magnets and Catalysts Based on Transition Metal Complexes (RS-ScienceFundRS-Ideje-7750288)
- Slovenian Research Agency (ARRS), grant number P1-0175.
- Hellenic Foundation for Research and Innovation (H.F.R.I.) under the “1st Call for H.F.R.I. Research Projects to support Faculty Members & Researchers and the procurement of high-cost research equipment grant” (Project Number: 16)
- HEAL-Link
Напомена:
- Accepted version of the manuscript: https://cer.ihtm.bg.ac.rs/handle/123456789/6545
- Published version of the manuscript: https://cer.ihtm.bg.ac.rs/handle/123456789/7293
- Supplementary information for: Adejumo, Temiloluwa T., Danopoulou, Marianna, Zorba, Leandros P., Pevec, Andrej, Zlatar, Matija, Radanović, Dušanka, Savić, Milica, Gruden, Maja, Anđelković, Katarina, Turel, Iztok, Čobeljić, Božidar, Vougioukalakis, Georgios C., "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes" in European Journal of Inorganic Chemistry, 26, no. 33 (2023):e202300193, https://doi.org/10.1002/ejic.202300193
Повезане информације:
- Повезани садржај
http://dx.doi.org/10.1002/ejic.202300193 - Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/7293 - Повезани садржај
https://cer.ihtm.bg.ac.rs/handle/123456789/6545
Колекције
Институција/група
IHTMTY - DATA AU - Adejumo, Temiloluwa T. AU - Danopoulou, Marianna AU - Zorba, Leandros P. AU - Pevec, Andrej AU - Zlatar, Matija AU - Radanović, Dušanka AU - Savić, Milica AU - Gruden, Maja AU - Anđelković, Katarina AU - Turel, Iztok AU - Čobeljić, Božidar AU - Vougioukalakis, Georgios C. PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/7527 AB - Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity. AB - The structural parameters, the selected bond lengths and angles and the raw data of the IR and NMR spectra for complexes 3 and 4 and their corresponding ligands. Additional computational results. Cartesian coordinates of all DFT optimized structures. PB - Wiley T2 - European Journal of Inorganic Chemistry T1 - Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes" DO - 10.1002/ejic.202300193 ER -
@misc{ author = "Adejumo, Temiloluwa T. and Danopoulou, Marianna and Zorba, Leandros P. and Pevec, Andrej and Zlatar, Matija and Radanović, Dušanka and Savić, Milica and Gruden, Maja and Anđelković, Katarina and Turel, Iztok and Čobeljić, Božidar and Vougioukalakis, Georgios C.", year = "2023", abstract = "Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, and single crystal X-ray diffraction methods. These complexes, together with four previously synthesised analogues, having hydrazone ligands with a NNO donor set of atoms, were successfully employed as catalysts in the ketone-amine-alkyne (KA2) coupling reaction, furnishing tetrasubstituted propargylamines, compounds with unique applications in organic chemistry. DFT calculations at the CAM-B3LYP/TZP level of theory were performed to elucidate the electronic structure of the investigated Zn(II) complexes, excellently correlating the structure of the complexes to their catalytic reactivity., The structural parameters, the selected bond lengths and angles and the raw data of the IR and NMR spectra for complexes 3 and 4 and their corresponding ligands. Additional computational results. Cartesian coordinates of all DFT optimized structures.", publisher = "Wiley", journal = "European Journal of Inorganic Chemistry", title = "Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"", doi = "10.1002/ejic.202300193" }
Adejumo, T. T., Danopoulou, M., Zorba, L. P., Pevec, A., Zlatar, M., Radanović, D., Savić, M., Gruden, M., Anđelković, K., Turel, I., Čobeljić, B.,& Vougioukalakis, G. C.. (2023). Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes". in European Journal of Inorganic Chemistry Wiley.. https://doi.org/10.1002/ejic.202300193
Adejumo TT, Danopoulou M, Zorba LP, Pevec A, Zlatar M, Radanović D, Savić M, Gruden M, Anđelković K, Turel I, Čobeljić B, Vougioukalakis GC. Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes". in European Journal of Inorganic Chemistry. 2023;. doi:10.1002/ejic.202300193 .
Adejumo, Temiloluwa T., Danopoulou, Marianna, Zorba, Leandros P., Pevec, Andrej, Zlatar, Matija, Radanović, Dušanka, Savić, Milica, Gruden, Maja, Anđelković, Katarina, Turel, Iztok, Čobeljić, Božidar, Vougioukalakis, Georgios C., "Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"" in European Journal of Inorganic Chemistry (2023), https://doi.org/10.1002/ejic.202300193 . .