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dc.creatorAdejumo, Temiloluwa T.
dc.creatorTzouras, Nikolaos V.
dc.creatorZorba, Leandros P.
dc.creatorRadanović, Dušanka
dc.creatorPevec, Andrej
dc.creatorGrubišić, Sonja
dc.creatorMitić, Dragana
dc.creatorAnđelković, Katarina
dc.creatorVougioukalakis, Georgios C.
dc.creatorČobeljić, Božidar
dc.creatorTurel, Iztok
dc.date.accessioned2020-11-02T09:27:31Z
dc.date.available2020-11-02T09:27:31Z
dc.date.issued2020
dc.identifier.issn1420-3049
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/3711
dc.description.abstractTwo new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction methods. The complexes 1, 2 and recently synthesized [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 were tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. The gas-phase geometry optimization of newly synthesized and characterized Zn(II) complexes has been computed at the density functional theory (DFT)/B3LYP/6–31G level of theory, while the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO and LUMO) energies were calculated within the time-dependent density functional theory (TD-DFT) at B3LYP/6-31G and B3LYP/6-311G(d,p) levels of theory. From the energies of frontier molecular orbitals (HOMO–LUMO), the reactivity descriptors, such as chemical potential (μ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω) have been calculated. The energetic behavior of the investigated compounds (1 and 2) has been examined in gas phase and solvent media using the polarizable continuum model. For comparison reasons, the same calculations have been performed for recently synthesized [ZnL3(NCS)2] complex 3. DFT results show that compound 1 has the smaller frontier orbital gap so, it is more polarizable and is associated with a higher chemical reactivity, low kinetic stability and is termed as soft molecule.en
dc.publisherMDPIen
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD-2020/inst/200026/RS//
dc.relationSlovenian Research Agency (grant number P1-0175)
dc.relationEuropean Union and Greek national funds through the Operational Program “ Human Resources development, Education and Lifelong Learning “ (NSRF 2014-2020), under the call “Supporting Researchers with an Emphasis on Young Researchers - Cycle B” (MIS: 5047938)
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceMoleculesen
dc.subjectGirard’s T reagent
dc.subjecthydrazone ligand
dc.subjectZn(II) complexes
dc.subjectketone-amine-alkyne coupling reaction
dc.subjectXRD
dc.subjectCatalysis
dc.subjectDFT calculations
dc.titleSynthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexesen
dc.typearticleen
dc.rights.licenseBY
dcterms.abstractМитић, Драгана; Зорба, Леандрос П.; Тзоурас, Николаос В.; Aдејумо, Темилолуwа Т.; Турел, Изток; Чобељић, Божидар; Воугиоукалакис, Георгиос Ц.; Aнђелковић, Катарина; Радановић, Душанка; Певец, Aндреј; Грубишић, Соња;
dc.citation.volume25
dc.citation.issue18
dc.citation.spage4043
dc.citation.rankM22~
dc.identifier.doi10.3390/molecules25184043
dc.identifier.fulltexthttps://cer.ihtm.bg.ac.rs/bitstream/id/17451/molecules-25-04043.pdf
dc.identifier.scopus2-s2.0-85090753294
dc.identifier.wos000579956700001
dc.type.versionpublishedVersion


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