Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine
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2022
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Orange single crystals of new polymeric cobalt(II) complex {[Co(bipy)(H2O)(4)](2)[Co(mu-mell)(H2O)(2)].10H(2)O}(n), 1, were synthesized by slow evaporation method at room temperature (bipy = 2,2 '-bipyridine, mell = hexaanion of mellitic acid) and its crystal structure was determined by single-crystal X-ray diffraction. The complex 1 was characterized based on elemental analysis, FTIR spectroscopy and thermal (TG/DTA) analysis followed by computational analysis of noncovalent interactions and quantum chemical calculations of interaction energies. In 1, two crystallographically different Co(II) atoms adopt a deformed octahedral geometry, while bridging mell acts as a tetrakis monodentate ligand allowing the development of wavy-like anionic chains running along [100] direction. The 3D supramolecular network of 1 is composed of alternating supramolecular and water layers connected by hydrogen bonds. The supramolecular layer is formed of ionic interactions between complex cations and polym...eric complex anions, established mainly through O-H...O hydrogen bonds, as well as stacking interactions between bipy ligands, while the water layers are comprised of hydrogen bonded lattice water molecules. Upon heating up to 1200 degrees C in nitrogen and air atmosphere, complex 1 showed multiple-step degradation that resulted in the formation of Co and Co3O4, respectively. Computed Hirshfeld surfaces and 2D fingerprint plots indicated that O-H...O hydrogen bonds are the most dominant in the crystal structure, while the shape index and curvedness mapped on the Hirshfeld surfaces of 1 revealed that stacking interactions have an important role in the stabilization of the crystal packing. Quantum chemical calculations showed that, aside from ionic hydrogen-bonded interaction between cation and anionic polymer, the important role in the stability of supramolecular structure of 1 is played by hydrogen bonds of cation and anionic polymer with lattice water, as well as by stacking interactions between bipy ligands.
Ključne reči:
Coordination polymer / Co(II) / 2,2 '-Bipyridine / Mellitate / Quantum-chemical calculationsIzvor:
Journal of Molecular Structure, 2022, 1252, 132202-Izdavač:
- Elsevier B.V.
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200126 (Univerzitet u Beogradu, Rudarsko-geološki fakultet) (RS-MESTD-inst-2020-200126)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200135 (Univerzitet u Beogradu, Tehnološko-metalurški fakultet) (RS-MESTD-inst-2020-200135)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200168 (Univerzitet u Beogradu, Hemijski fakultet) (RS-MESTD-inst-2020-200168)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200125 (Univerzitet u Novom Sadu, Prirodno-matematički fakultet) (RS-MESTD-inst-2020-200125)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200287 (Inovacioni centar Tehnološko-metalurškog fakulteta u Beogradu doo) (RS-MESTD-inst-2020-200287)
DOI: 10.1016/j.molstruc.2021.132202
ISSN: 0022-2860
WoS: 000745288300004
Scopus: 2-s2.0-85121665875
Kolekcije
Institucija/grupa
Tehnološko-metalurški fakultetTY - JOUR AU - Radovanović, Lidija AU - Malenov, Dušan P. AU - Rodić, Marko, V AU - Kremenović, Aleksandar AU - Rogan, Jelena PY - 2022 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4980 AB - Orange single crystals of new polymeric cobalt(II) complex {[Co(bipy)(H2O)(4)](2)[Co(mu-mell)(H2O)(2)].10H(2)O}(n), 1, were synthesized by slow evaporation method at room temperature (bipy = 2,2 '-bipyridine, mell = hexaanion of mellitic acid) and its crystal structure was determined by single-crystal X-ray diffraction. The complex 1 was characterized based on elemental analysis, FTIR spectroscopy and thermal (TG/DTA) analysis followed by computational analysis of noncovalent interactions and quantum chemical calculations of interaction energies. In 1, two crystallographically different Co(II) atoms adopt a deformed octahedral geometry, while bridging mell acts as a tetrakis monodentate ligand allowing the development of wavy-like anionic chains running along [100] direction. The 3D supramolecular network of 1 is composed of alternating supramolecular and water layers connected by hydrogen bonds. The supramolecular layer is formed of ionic interactions between complex cations and polymeric complex anions, established mainly through O-H...O hydrogen bonds, as well as stacking interactions between bipy ligands, while the water layers are comprised of hydrogen bonded lattice water molecules. Upon heating up to 1200 degrees C in nitrogen and air atmosphere, complex 1 showed multiple-step degradation that resulted in the formation of Co and Co3O4, respectively. Computed Hirshfeld surfaces and 2D fingerprint plots indicated that O-H...O hydrogen bonds are the most dominant in the crystal structure, while the shape index and curvedness mapped on the Hirshfeld surfaces of 1 revealed that stacking interactions have an important role in the stabilization of the crystal packing. Quantum chemical calculations showed that, aside from ionic hydrogen-bonded interaction between cation and anionic polymer, the important role in the stability of supramolecular structure of 1 is played by hydrogen bonds of cation and anionic polymer with lattice water, as well as by stacking interactions between bipy ligands. PB - Elsevier B.V. T2 - Journal of Molecular Structure T1 - Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine SP - 132202 VL - 1252 DO - 10.1016/j.molstruc.2021.132202 ER -
@article{ author = "Radovanović, Lidija and Malenov, Dušan P. and Rodić, Marko, V and Kremenović, Aleksandar and Rogan, Jelena", year = "2022", abstract = "Orange single crystals of new polymeric cobalt(II) complex {[Co(bipy)(H2O)(4)](2)[Co(mu-mell)(H2O)(2)].10H(2)O}(n), 1, were synthesized by slow evaporation method at room temperature (bipy = 2,2 '-bipyridine, mell = hexaanion of mellitic acid) and its crystal structure was determined by single-crystal X-ray diffraction. The complex 1 was characterized based on elemental analysis, FTIR spectroscopy and thermal (TG/DTA) analysis followed by computational analysis of noncovalent interactions and quantum chemical calculations of interaction energies. In 1, two crystallographically different Co(II) atoms adopt a deformed octahedral geometry, while bridging mell acts as a tetrakis monodentate ligand allowing the development of wavy-like anionic chains running along [100] direction. The 3D supramolecular network of 1 is composed of alternating supramolecular and water layers connected by hydrogen bonds. The supramolecular layer is formed of ionic interactions between complex cations and polymeric complex anions, established mainly through O-H...O hydrogen bonds, as well as stacking interactions between bipy ligands, while the water layers are comprised of hydrogen bonded lattice water molecules. Upon heating up to 1200 degrees C in nitrogen and air atmosphere, complex 1 showed multiple-step degradation that resulted in the formation of Co and Co3O4, respectively. Computed Hirshfeld surfaces and 2D fingerprint plots indicated that O-H...O hydrogen bonds are the most dominant in the crystal structure, while the shape index and curvedness mapped on the Hirshfeld surfaces of 1 revealed that stacking interactions have an important role in the stabilization of the crystal packing. Quantum chemical calculations showed that, aside from ionic hydrogen-bonded interaction between cation and anionic polymer, the important role in the stability of supramolecular structure of 1 is played by hydrogen bonds of cation and anionic polymer with lattice water, as well as by stacking interactions between bipy ligands.", publisher = "Elsevier B.V.", journal = "Journal of Molecular Structure", title = "Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine", pages = "132202", volume = "1252", doi = "10.1016/j.molstruc.2021.132202" }
Radovanović, L., Malenov, D. P., Rodić, M. V., Kremenović, A.,& Rogan, J.. (2022). Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine. in Journal of Molecular Structure Elsevier B.V.., 1252, 132202. https://doi.org/10.1016/j.molstruc.2021.132202
Radovanović L, Malenov DP, Rodić MV, Kremenović A, Rogan J. Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine. in Journal of Molecular Structure. 2022;1252:132202. doi:10.1016/j.molstruc.2021.132202 .
Radovanović, Lidija, Malenov, Dušan P., Rodić, Marko, V, Kremenović, Aleksandar, Rogan, Jelena, "Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine" in Journal of Molecular Structure, 1252 (2022):132202, https://doi.org/10.1016/j.molstruc.2021.132202 . .