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Synthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groups

2020Journal article Open access
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dc.contributor.authorOutis, Mani
dc.contributor.authorRosa, Vitor
dc.contributor.authorLaia, César A.T.
dc.contributor.authorLima, João Carlos
dc.contributor.authorBarroso, Sonia
dc.contributor.authorCarvalho, Ana Luísa
dc.contributor.authorCalhorda, Maria José
dc.contributor.authorAvilés, Teresa
dc.date.accessioned2021-08-20T13:55:53Z
dc.date.available2021-08-20T13:55:53Z
dc.date.issued2020
dc.descriptionAcknowledgments : This work was supported by the Associate Laboratory for Green Chemistry- LAQV financed by national funds from FCT/MCTES (UIDB/50006/2020). M. J. C. and M. O. acknowledge the Fundação para a Ciência e a Tecnologia (FCT) for support (UIDB/04046/2020 and UIDP/04046/2020). The authors acknowledge LabRMN at FCT-UNL and Rede Nacional de RMN (RNRMN) for access to the facilities. The NMR spectrometers are part of The National NMR Facility, supported by FCT (ROTEIRO/0031/2013 - PINFRA/22161/2016) (co-financed by FEDER through COMPETE 2020, POCI, and PORL and FCT through PIDDAC). Data Mass Spectrometry obtained by the Laboratório de Análises/LAQV REQUIMTE - Chemistry department FCT University NOVA of Lisbon. The SCXR determinations were performed in house (equipment financed by national funds through project RECI/BBB-BEP/0124/2012 from FCT/MCTES). S. B. acknowledges project SmartBioR for financial support (CENTRO-01–0145-FEDER-000018, Integrated Programme SR&TD co-funded by Centro 2020 program, Portugal 2020, European Union, through the European Regional Development Fund). M. O. acknowledges PhD Grant SFRH/BD/120985/2016 financed by FCT.
dc.description.abstractTwo new bis(aryl-imino)-acenaphthene, Ar-BIAN (Ar = 2,4,6-trimethylphenyl = mes) ligands, bearing the NO2 group in the naphthalene moiety of the iminoacenaphthene at para- (5-NO2) and meta- (4-NO2) position, of formulations 1,2-bis(mes-imino)-5-nitroacenaphthene, 1, and 1,2-bis(mes-imino)-4-nitroacenaphthene, 2, were synthesized. Their respective dinuclear iodide bridged copper(I) complexes [Cu2(μ-I)2(mes-BIAN-5-NO2)2], 3 and [Cu2(μ-I)2(mes-BIAN-4-NO2)2], 4, were obtained in good yields by treatment with an equimolar amount of CuI. All compounds were characterized by elemental analysis, single-crystal X-ray diffraction, 1H-NMR, 13C-NMR, FTIR, UV/Vis spectroscopy. DFT calculations helped to understand the different molecular structure observed in the crystals of 3 and 4 and the determining role of packing forces. TDDFT revealed that the absorption bands in the visible were essentially MLCT (Metal to Ligand Charge Transfer), with some n→π* character (intra ligand). The shift to the red compared to the spectrum of the Cu(I) complex analogue without the NO2 group, [Cu2(μ-I)2](mes-BIAN)2], 6, could be explained by the stabilization of the ligand unoccupied π* orbitals in the presence of NO2.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationOutis, M, Rosa V, Laia CAT, Lima JC, Barroso S, Carvalho AL, Calhorda MJ, Avilés T. 2020. Synthesis, Crystal Structure, and DFT Study of Two New Dinuclear Copper(I) Complexes Bearing Ar-BIAN Ligands Functionalized with NO2 Groups. European Journal of Inorganic Chemistry. 2020:2900-2911., Number 30pt_PT
dc.identifier.doidoi.org/10.1002/ejic.202000423pt_PT
dc.identifier.issn1434-1948
dc.identifier.issn1099-0682
dc.identifier.urihttp://hdl.handle.net/10400.8/6126
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherWileypt_PT
dc.relationAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
dc.relationBiosystems and Integrative Sciences Institute
dc.relationBiosystems and Integrative Sciences Institute
dc.relationPortuguese Nuclear Magnetic Resonance Network
dc.relationEnhancement of Luminescence Properties of CuI based Materials
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectCopper(I)pt_PT
dc.subjectFunctionalized Ar-BIANpt_PT
dc.subjectSynthesispt_PT
dc.subjectDensity function calculationspt_PT
dc.subjectCrystal structurept_PT
dc.titleSynthesis, crystal structure, and DFT study of two new dinuclear copper(I) complexes bearing Ar-BIAN ligands functionalized with NO2 groupspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleAssociated Laboratory for Green Chemistry - Clean Technologies and Processes
oaire.awardTitleBiosystems and Integrative Sciences Institute
oaire.awardTitleBiosystems and Integrative Sciences Institute
oaire.awardTitlePortuguese Nuclear Magnetic Resonance Network
oaire.awardTitleEnhancement of Luminescence Properties of CuI based Materials
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50006%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04046%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F04046%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/9444 - RNIIIE/PINFRA%2F22161%2F2016/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/3599-PPCDT/RECI%2FBBB-BEP%2F0124%2F2012/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F120985%2F2016/PT
oaire.citation.endPage2901pt_PT
oaire.citation.startPage2900pt_PT
oaire.citation.titleEuropean Journal of Inorganic Chemistrypt_PT
oaire.citation.volume30pt_PT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream9444 - RNIIIE
oaire.fundingStream3599-PPCDT
person.familyNameDuarte Barroso
person.givenNameSónia
person.identifierH-7791-2012
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