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dc.contributor.authorSaha, Manan
dc.contributor.authorBiswas, Jayanta Kumar
dc.contributor.authorMondal, Monojit
dc.contributor.authorGhosh, Debarati
dc.contributor.authorMandal, Susmita
dc.contributor.authorCordes, David B.
dc.contributor.authorSlawin, Alexandra M.Z.
dc.contributor.authorMandal, Tarun Kanti
dc.contributor.authorSaha, Nitis Chandra
dc.date.accessioned2019-08-20T23:42:10Z
dc.date.available2019-08-20T23:42:10Z
dc.date.issued2018-08-21
dc.identifier.citationSaha , M , Biswas , J K , Mondal , M , Ghosh , D , Mandal , S , Cordes , D B , Slawin , A M Z , Mandal , T K & Saha , N C 2018 , ' Synthesis, characterization and antimicrobial activities of Co(III) and Ni(II) complexes with 5-methyl-3-formylpyrazole-N(4)-dihexylthiosemicarbazone (HMP z NHex 2 ) : X-ray crystallography and DFT calculations of [Co(MP z NHex 2 ) 2 ]ClO 4 ·1.5H 2 O (I) and [Ni(HMP z NHex 2 ) 2 ]Cl 2 ·2H 2 O (II) ' , Inorganica Chimica Acta , vol. In press . https://doi.org/10.1016/j.ica.2018.08.024en
dc.identifier.issn0020-1693
dc.identifier.otherPURE: 255514513
dc.identifier.otherPURE UUID: 4aa291da-a2af-49fc-aeb1-b5b7d92f0c44
dc.identifier.otherRIS: urn:747AF1A904F79CA9126D4E2C8AAE7C7E
dc.identifier.otherScopus: 85052448736
dc.identifier.otherORCID: /0000-0002-5366-9168/work/47725812
dc.identifier.otherORCID: /0000-0002-9527-6418/work/56861815
dc.identifier.otherWOS: 000445543100036
dc.identifier.urihttp://hdl.handle.net/10023/18345
dc.descriptionManan Saha is thankful to the U.G.C., Govt. of India for providing financial support in the form of Rajiv Gandhi National Fellowship (Number and date of award letter: F1-17.1/2013-14/RGNF-2013-14-SC-WES- 51398/(SA-III/Website); 06/02/2014). N.C. Saha is thankful to the University of Kalyani for financial assistance received in the form of Personal Research Grant.en
dc.description.abstractA new pyrazole containing ligand, 5-methyl-3-formylpyrazole-N(4)-dihexylthiosemicarbazone (HMPzNHex2), and a host of its cobalt(III) and nickel(II) complexes, [Co(MPzNHex2)2]X·mH2O and [Ni(HMPzNHex2)2]X2·nH2O (X= Cl, Br, ClO4, BF4 and NO3; m = 0 for Cl, Br, BF4 & NO3 and 1.5 for ClO4; n = 0 for Br, ClO4, BF4 & NO3 and 2 for Cl), respectively, have been synthesized and characterized by elemental analyses, magnetic measurements (polycrystalline state), 1H NMR (for the ligand and its Co(III) complexes), electronic and IR spectral parameters. All the reported Co(III) and Ni(II) complexes are cationic in nature and behaving as 1:1 and 1:2 electrolytes, respectively, in MeOH. Electronic spectral data of the complexes categorize them as havingdistorted octahedral coordination geometry. IR spectral features (4000-/450 cm-1) specify a monodeprotonated / neutral tridentate (NNS) function of the ligand, HMPzNHex2 coordinating to the Co(III) / Ni(II) via the pyrazolyl (tertiary) ring nitrogen, azomethine nitrogen and thiolato / thioketo sulfur atom. 1H NMR spectral data (in CDCl3 at 400 MHz) for the primary ligand and those of its Co(III) complexes are in agreement with the proposition of bonding sites evidenced from IR data. The single crystal x-ray data of I (C2/c (#15); monoclinic) and II (P-1 (#2); triclinic) have confirmed a CoN4S2 and a NiN4S2 octahedral coordination, respectively. The pair of monoprotic / neutral coordinating ligands is more or less orthogonal to each other in the complex species. The data obtained from DFT calculations are reasonably in agreement with the UV-Vis spectral assignment and the structures of the complex species. Although the ligand and the tested metal ion complexes are capable of inhibiting microbial growth, the cobalt complexes can be promoted as better antimicrobial agents.
dc.language.isoeng
dc.relation.ispartofInorganica Chimica Actaen
dc.rights© 2018 Elsevier B. V. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at: https://doi.org/10.1016/j.ica.2018.08.024en
dc.subjectCobalt(III) complexesen
dc.subjectNickel(II) complexesen
dc.subjectThiosemicarbazoneen
dc.subjectX-ray crystallographyen
dc.subjectAntimicrobial activitiesen
dc.subjectQD Chemistryen
dc.subjectDASen
dc.subject.lccQDen
dc.titleSynthesis, characterization and antimicrobial activities of Co(III) and Ni(II) complexes with 5-methyl-3-formylpyrazole-N(4)-dihexylthiosemicarbazone (HMPzNHex2) : X-ray crystallography and DFT calculations of [Co(MPzNHex2)2]ClO4·1.5H2O (I) and [Ni(HMPzNHex2)2]Cl2·2H2O (II)en
dc.typeJournal articleen
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1016/j.ica.2018.08.024
dc.description.statusPeer revieweden
dc.date.embargoedUntil2019-08-21


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