TY  - 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 . .

TY  - DATA
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/123456789/5032
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Supplementary data for the article: Radovanović, L.; Malenov, D. P.; Rodić, M. V.; Kremenović, A.; Rogan, J. Crystallographic, Spectroscopic, Thermal and Computational Studies of Polymeric Cobalt(II)–Mellitate Complex with 2,2′-Bipyridine. Journal of Molecular Structure 2022, 1252, 132202. https://doi.org/10.1016/j.molstruc.2021.132202.
UR  - https://hdl.handle.net/21.15107/rcub_cherry_5032
ER  - 

@misc{
author = "Radovanović, Lidija and Malenov, Dušan P. and Rodić, Marko and Kremenović, Aleksandar and Rogan, Jelena",
year = "2022",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Supplementary data for the article: Radovanović, L.; Malenov, D. P.; Rodić, M. V.; Kremenović, A.; Rogan, J. Crystallographic, Spectroscopic, Thermal and Computational Studies of Polymeric Cobalt(II)–Mellitate Complex with 2,2′-Bipyridine. Journal of Molecular Structure 2022, 1252, 132202. https://doi.org/10.1016/j.molstruc.2021.132202.",
url = "https://hdl.handle.net/21.15107/rcub_cherry_5032"
}

Radovanović, L., Malenov, D. P., Rodić, M., Kremenović, A.,& Rogan, J.. (2022). Supplementary data for the article: Radovanović, L.; Malenov, D. P.; Rodić, M. V.; Kremenović, A.; Rogan, J. Crystallographic, Spectroscopic, Thermal and Computational Studies of Polymeric Cobalt(II)–Mellitate Complex with 2,2′-Bipyridine. Journal of Molecular Structure 2022, 1252, 132202. https://doi.org/10.1016/j.molstruc.2021.132202.. in Journal of Molecular Structure
Elsevier..
https://hdl.handle.net/21.15107/rcub_cherry_5032

Radovanović L, Malenov DP, Rodić M, Kremenović A, Rogan J. Supplementary data for the article: Radovanović, L.; Malenov, D. P.; Rodić, M. V.; Kremenović, A.; Rogan, J. Crystallographic, Spectroscopic, Thermal and Computational Studies of Polymeric Cobalt(II)–Mellitate Complex with 2,2′-Bipyridine. Journal of Molecular Structure 2022, 1252, 132202. https://doi.org/10.1016/j.molstruc.2021.132202.. in Journal of Molecular Structure. 2022;.
https://hdl.handle.net/21.15107/rcub_cherry_5032 .

Radovanović, Lidija, Malenov, Dušan P., Rodić, Marko, Kremenović, Aleksandar, Rogan, Jelena, "Supplementary data for the article: Radovanović, L.; Malenov, D. P.; Rodić, M. V.; Kremenović, A.; Rogan, J. Crystallographic, Spectroscopic, Thermal and Computational Studies of Polymeric Cobalt(II)–Mellitate Complex with 2,2′-Bipyridine. Journal of Molecular Structure 2022, 1252, 132202. https://doi.org/10.1016/j.molstruc.2021.132202." in Journal of Molecular Structure (2022),
https://hdl.handle.net/21.15107/rcub_cherry_5032 .