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dc.creatorBradan, Gabrijela
dc.creatorPevec, Andrej
dc.creatorTurel, Iztok
dc.creatorShcherbakov, Igor N.
dc.creatorMilenković, Milica
dc.creatorMilenković, Marina
dc.creatorRadanović, Dušanka
dc.creatorČobeljić, Božidar
dc.creatorAnđelković, Katarina
dc.date.accessioned2020-08-19T14:55:41Z
dc.date.available2017-07-12
dc.date.issued2016
dc.identifier.issn0095-8972
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/3623
dc.description.abstractIsothiocyanate complexes of Zn(II) and Cd(II) with the condensation product of 2,6-diacetylpyridine and trimethylammoniumacetohydrazide (Girard's T reagent) were synthesized, characterized, and their antimicrobial activities were evaluated. The structures of the complexes were determined by elemental analysis, IR, and NMR spectroscopy. The crystal structure of the Zn(II) complex was also determined. Quantum-chemical calculations of the geometry and total energy of isomers of 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone) were performed in vacuum and methanol solution, with the aim to explain conformational behavior and E/Z isomerism of this compound. DFT calculations of the molecular structures and the relative stabilities of linkage isomers of the Cd(II) complex showed that the isomer with N-Cd-N coordination of SCN- is the most stable. Complexes of Zn(II) and Cd(II) exhibited low to moderate activity against the tested microbial strains. [GRAPHICS]en
dc.publisherTaylor & Francis Ltd, Abingdon
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172055/RS//
dc.relationSFedU [213.01-07-2014/03PChVG]
dc.relationSlovenian Research Agency [P-0175]
dc.rightsembargoedAccess
dc.sourceJournal of Coordination Chemistry
dc.subjectZn(II) and Cd(II) complexesen
dc.subject2en
dc.subject6-diacetylpyridine dihydrazoneen
dc.subjectcrystal structureen
dc.subjectDFT calculationsen
dc.subjectantimicrobial activityen
dc.titleSynthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridine-bis(trimethylammoniumacetohydrazone)en
dc.typearticle
dc.rights.licenseARR
dcterms.abstractРадановић, Душанка; Схцхербаков, Игор Н; Aнђелковић, Катарина; Чобељић, Божидар; Брадан, Габријела; Певец, Aндреј; Турел, Изток; Миленковић, Милица; Миленковић, Марина;
dc.citation.volume69
dc.citation.issue18
dc.citation.spage2754
dc.citation.epage2765
dc.citation.other69(18): 2754-2765
dc.citation.rankM22
dc.description.otherThis is the peer-reviewed version of the article: Gabrijela Brađan, Andrej Pevec, Iztok Turel, Igor N. Shcherbakov, Milica Milenković, Marina Milenković, Dušanka Radanović, Božidar Čobeljić & Katarina Anđelković (2016): Synthesis, characterization, DFT calculations and antimicrobial activity of pentagonal-bipyramidal Zn(II) and Cd(II) complexes with 2,6-diacetylpyridinebis(trimethylammoniumacetohydrazone), Journal of Coordination Chemistry, DOI: [http://dx.doi.org/10.1080/00958972.2016.1212339]
dc.description.otherThe published version: [http://cer.ihtm.bg.ac.rs/handle/123456789/1922]
dc.identifier.doi10.1080/00958972.2016.1212339
dc.identifier.rcubConv_3592
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/17159/Synthesis_characterization_DFT_acc_2016.pdf
dc.identifier.scopus2-s2.0-84979502281
dc.identifier.wos000383964300010
dc.type.versionacceptedVersion


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