Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)–mellitate complex with 2,2′-bipyridine
Само за регистроване кориснике
2022
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Orange single crystals of new polymeric cobalt(II) complex {[Co(bipy)(H2O)4]2[Co(μ-mell)(H2O)2 ]·
10H2 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 diffrac-
tion. 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 com-
posed of alternating supramolecular and water layers connected by hydrogen bonds. The supramolecular
layer is formed of ionic interactions between complex cations and p...olymeric 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 °C
in nitrogen and air atmosphere, complex 1 showed multiple-step degradation that resulted in the for-
mation 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 sta-
bility 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.
Кључне речи:
Coordination polymer / Co(II) / 2,2′-Bipyridine / Mellitate / Quantum-chemical calculationsИзвор:
Journal of Molecular Structure, 2022, 1252, 132202Издавач:
- Elsevier
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200287 (Иновациони центар Технолошко-металуршког факултета у Београду доо) (RS-MESTD-inst-2020-200287)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200135 (Универзитет у Београду, Технолошко-металуршки факултет) (RS-MESTD-inst-2020-200135)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200126 (Универзитет у Београду, Рударско-геолошки факултет) (RS-MESTD-inst-2020-200126)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200125 (Универзитет у Новом Саду, Природно-математички факултет) (RS-MESTD-inst-2020-200125)
Напомена:
- Supplementary material: https://cherry.chem.bg.ac.rs/handle/123456789/5017
Повезане информације:
DOI: 10.1016/j.molstruc.2021.132202
ISSN: 0022-2860
WoS: 000745288300004
Scopus: 2-s2.0-85121665875
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Radovanović, Lidija AU - Malenov, Dušan P. AU - Rodić, Marko AU - Kremenović, Aleksandar AU - Rogan, Jelena PY - 2022 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5015 AB - Orange single crystals of new polymeric cobalt(II) complex {[Co(bipy)(H2O)4]2[Co(μ-mell)(H2O)2 ]· 10H2 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 diffrac- tion. 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 com- posed 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 °C in nitrogen and air atmosphere, complex 1 showed multiple-step degradation that resulted in the for- mation 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 sta- bility 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 T2 - Journal of Molecular Structure T1 - Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)–mellitate complex with 2,2′-bipyridine VL - 1252 IS - 132202 DO - 10.1016/j.molstruc.2021.132202 ER -
@article{ author = "Radovanović, Lidija and Malenov, Dušan P. and Rodić, Marko and Kremenović, Aleksandar and Rogan, Jelena", year = "2022", abstract = "Orange single crystals of new polymeric cobalt(II) complex {[Co(bipy)(H2O)4]2[Co(μ-mell)(H2O)2 ]· 10H2 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 diffrac- tion. 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 com- posed 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 °C in nitrogen and air atmosphere, complex 1 showed multiple-step degradation that resulted in the for- mation 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 sta- bility 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", journal = "Journal of Molecular Structure", title = "Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)–mellitate complex with 2,2′-bipyridine", volume = "1252", number = "132202", doi = "10.1016/j.molstruc.2021.132202" }
Radovanović, L., Malenov, D. P., Rodić, M., 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., 1252(132202). https://doi.org/10.1016/j.molstruc.2021.132202
Radovanović L, Malenov DP, Rodić M, 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, 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, no. 132202 (2022), https://doi.org/10.1016/j.molstruc.2021.132202 . .