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dc.contributor.authorSoliman, Saied M.
dc.contributor.authorHaukka, Matti
dc.contributor.authorAl-Rasheed, Hessa H.
dc.contributor.authorEl-Faham, Ayman
dc.date.accessioned2020-07-30T06:03:14Z
dc.date.available2020-07-30T06:03:14Z
dc.date.issued2020
dc.identifier.citationSoliman, Saied M.; Haukka, Matti; Al-Rasheed, Hessa H.; El-Faham, Ayman (2020). Molecular and supramolecular structures of self-assembled Cu(II) and Co(II) complexes with 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine ligand. Journal of Molecular Structure, 1219, 128584. DOI: 10.1016/j.molstruc.2020.128584
dc.identifier.otherCONVID_35932179
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/71278
dc.description.abstractThe molecular and supramolecular structures of [Cu(PTM)Cl2]*0.75MeOH (1), [Co(PTM)Cl2]; (2A) and [Co(PTM)Cl2(EtOH)]; (2B) complexes, where PTM is 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine, were presented. In complexes 1 and 2A, the Cu(II) and Co(II) are tetra-coordinated with a distorted tetrahedral coordination environment. In case of complex 2B, an additional ethanol molecule is found coordinated with Co(II) leading to a highly distorted penta-coordinated Co(II) complex. In all cases, the PTM ligand is acting as a bidentate NN-chelate. Hirshfeld surface analysis indicated the importance of H⋯H (49.0–55.1%), Cl⋯H (18.8–20.5%) and O⋯H (8.3–9.9%) contacts in the molecular packing. The electron transferences from the ligand units to the central metal atom as well as the spin density distribution were discussed based on DFT calculations. The presence of coordinated ethanol molecule in 2B weakened the Co-N and Co-Cl interactions compared to 2A. Using atoms in molecules topology analysis, the coordinate bonds between metal (Co or Cu) and donor atoms (N, O, Cl) belong to closed shell interactions with weak covalent characters.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.publisherElsevier
dc.relation.ispartofseriesJournal of Molecular Structure
dc.rightsCC BY-NC-ND 4.0
dc.subject.otherpyrazolyl-s-triazine
dc.subject.otherCo(II)
dc.subject.otherCu(II)
dc.subject.otherNBO
dc.subject.otherspin density
dc.subject.otherHirshfeld
dc.titleMolecular and supramolecular structures of self-assembled Cu(II) and Co(II) complexes with 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine ligand
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202007305426
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.relation.issn0022-2860
dc.relation.volume1219
dc.type.versionacceptedVersion
dc.rights.copyright© 2020 Elsevier B.V. All rights reserved.
dc.rights.accesslevelembargoedAccessfi
dc.subject.ysokompleksiyhdisteet
dc.subject.ysosupramolekulaarinen kemia
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p30190
jyx.subject.urihttp://www.yso.fi/onto/yso/p37759
dc.rights.urlhttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.relation.doi10.1016/j.molstruc.2020.128584
jyx.fundinginformationThe authors would like to extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for providing funding to the research group no. RG -1441-365, Saudi Arabia.


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