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Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)–mellitate complex with 2,2′-bipyridine

Authorized Users Only
2022
Authors
Radovanović, Lidija
Malenov, Dušan P.
Rodić, Marko
Kremenović, Aleksandar
Rogan, Jelena
Article (Published version)
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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 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.

Keywords:
Coordination polymer / Co(II) / 2,2′-Bipyridine / Mellitate / Quantum-chemical calculations
Source:
Journal of Molecular Structure, 2022, 1252, 132202
Publisher:
  • Elsevier
Funding / projects:
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200287 (Innovation Center of the Faculty of Technology and Metallurgy) (RS-200287)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200135 (University of Belgrade, Faculty of Technology and Metallurgy) (RS-200135)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200126 (University of Belgrade, Faculty of Mining and Geology) (RS-200126)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 200125 (University of Novi Sad, Faculty of Science) (RS-200125)
Note:
  • Supplementary material: https://cherry.chem.bg.ac.rs/handle/123456789/5017
Related info:
  • Referenced by
    https://cherry.chem.bg.ac.rs/handle/123456789/5017

DOI: 10.1016/j.molstruc.2021.132202

ISSN: 0022-2860

WoS: 000745288300004

Scopus: 2-s2.0-85121665875
[ Google Scholar ]
URI
http://cherry.chem.bg.ac.rs/handle/123456789/5015
Collections
  • Publikacije
Institution/Community
Hemijski fakultet
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 . .

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