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Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(ii) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies.

hal.structure.identifierDepartment of Chemistry, Kolkata
dc.contributor.authorBANERJEE, Ishita
hal.structure.identifierDepartment of Chemistry, Kolkata
dc.contributor.authorSAMANTA, Pabitra Narayan
hal.structure.identifierDepartment of Chemistry, Kolkata
dc.contributor.authorDAS, Kalyan Kumar
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierCentre de recherches Paul Pascal [CRPP]
dc.contributor.authorABABEI, Rodica
hal.structure.identifierCentre de recherches Paul Pascal [CRPP]
dc.contributor.authorKALISZ, Marguerite
hal.structure.identifierCentre de recherches Paul Pascal [CRPP]
dc.contributor.authorGIRARD, Adrien
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATHONIÈRE, Corine
hal.structure.identifierDepartment of Inorganic and Physical Chemistry
dc.contributor.authorNETHAJI, M.
hal.structure.identifierCentre de recherches Paul Pascal [CRPP]
dc.contributor.authorCLÉRAC, Rodolphe
hal.structure.identifierDepartment of Chemistry, Kolkata
dc.contributor.authorALI, Mahammad
dc.date.issued2013
dc.identifier.issn1477-9226
dc.description.abstractEnFour dinuclear bis(μ-Cl) bridged copper(ii) complexes, [Cu(2)(μ-Cl)(2)(L(X))(2)](ClO(4))(2) (L(X) = N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]benzylamine with X = H(1), OMe(2), Me(3) and Cl(4)), have been synthesized and characterized by the single crystal X-ray diffraction method. In these complexes, each copper(ii) center is penta-coordinated with square-pyramidal geometry. In addition to the tridentate L(X) ligand, a chloride ion occupies the last position of the square plane. This chloride ion is also bonded to the neighboring Cu(ii) site in its axial position forming an SP-I dinuclear Cu(ii) unit that exhibits small intramolecular ferromagnetic interactions and supported by DFT calculations. The complexes 1-3 exhibit methylmonooxygenase (pMMO) behaviour and oxidise 4-tert-butylcatechol (4-TBCH(2)) with molecular oxygen in MeOH or MeCN to 4-tert-butyl-benzoquinone (4-TBQ), 5-methoxy-4-tert-butyl-benzoquinone (5-MeO-4-TBQ) as the major products along with 6,6'-Bu(t)-biphenyl-3,4,3',4'-tetraol and others as minor products. These are further confirmed by ESI- and FAB-mass analyses. A tentative catalytic cycle has been framed based on the mass spectral analysis of the products and DFT calculations on individual intermediates that are energetically feasible.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.subject.enDinuclear bis(μ-Cl) bridged
dc.subject.enCopper(ii) complexes
dc.subject.enChemical synthesis
dc.subject.enSingle crystal X-ray diffraction
dc.subject.enDFT calculations
dc.subject.enESI- and FAB-mass analyses
dc.title.enAir oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(ii) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies.
dc.typeArticle de revue
dc.identifier.doi10.1039/c2dt30983a
dc.subject.halChimie/Matériaux
bordeaux.journalDalton Transactions
bordeaux.pagepp. 1879-1892
bordeaux.volume42
bordeaux.issue5
bordeaux.peerReviewedoui
hal.identifierhal-00785247
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00785247v1
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