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Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine
dc.creator | Radovanović, Lidija | |
dc.creator | Malenov, Dušan P. | |
dc.creator | Rodić, Marko, V | |
dc.creator | Kremenović, Aleksandar | |
dc.creator | Rogan, Jelena | |
dc.date.accessioned | 2022-03-04T11:27:42Z | |
dc.date.available | 2022-03-04T11:27:42Z | |
dc.date.issued | 2022 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.uri | http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4980 | |
dc.description.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. | en |
dc.publisher | Elsevier B.V. | |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200126/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200135/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200125/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200287/RS// | |
dc.rights | restrictedAccess | |
dc.source | Journal of Molecular Structure | |
dc.subject | Coordination polymer | en |
dc.subject | Co(II) | en |
dc.subject | 2,2 '-Bipyridine | en |
dc.subject | Mellitate | en |
dc.subject | Quantum-chemical calculations | en |
dc.title | Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine | en |
dc.type | article | |
dc.rights.license | ARR | |
dc.citation.other | 1252(): - | |
dc.citation.rank | M22~ | |
dc.citation.spage | 132202 | |
dc.citation.volume | 1252 | |
dc.identifier.doi | 10.1016/j.molstruc.2021.132202 | |
dc.identifier.scopus | 2-s2.0-85121665875 | |
dc.identifier.wos | 000745288300004 | |
dc.type.version | publishedVersion |