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dc.contributor.authorSayin, Koray
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T09:37:34Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T09:37:34Z
dc.date.issued2018
dc.identifier.issn0095-8972
dc.identifier.issn1029-0389
dc.identifier.urihttps://dx.doi.org/10.1080/00958972.2018.1511050
dc.identifier.urihttps://hdl.handle.net/20.500.12418/6118
dc.descriptionWOS: 000456343000005en_US
dc.description.abstractComputational investigations were done on bis(1-allyl-3-benzyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)silver(I), bis(1-benzyl-3-butyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)silver(I), bis(1-allyl-3-benzyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)dibromidepalladium(II), and bis(1-benzyl-3-butyl-2,3-dihydro-1H-benzo[d]imidazol-2-yl)dibromidepalladium(II) complexes. Related complexes were optimized at different six calculation levels which are HF/6-31G(LANL2DZ), HF/6-31G(d,p)(LANL2DZ), B3LYP/6-31G(LANL2DZ), B3LYP/6-31G(d,p)(LANL2DZ), M062X/6-31G(LANL2DZ) and M062X/6-31G(d,p)(LANL2DZ) levels in vacuo. IR and NMR spectrum are calculated and examined in detail. Energy diagram of molecular orbitals, contour diagram of frontier molecular orbitals, molecular electrostatic potential maps and the harmonic surface of related molecules are examined in detail. Finally, interactions between mentioned complexes and related proteins (1BNA, 1JNX, and 2ING) are investigated in detail. As a result, it is found that biological and anti-cancer properties of silver N-heterocyclic carbene complexes are higher than those of palladium complexes.en_US
dc.language.isoengen_US
dc.publisherTAYLOR & FRANCIS LTDen_US
dc.relation.isversionof10.1080/00958972.2018.1511050en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFT calculationsen_US
dc.subjectN-heterocyclic carbineen_US
dc.subjecttransition metal complexesen_US
dc.subjectmolecular dockingen_US
dc.subjectanti-cancer studiesen_US
dc.titleInvestigation of structural and biological properties of N-heterocyclic carbene silver(I) and palladium(II) complexesen_US
dc.typearticleen_US
dc.relation.journalJOURNAL OF COORDINATION CHEMISTRYen_US
dc.contributor.department[Sayin, Koray] Sivas Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkeyen_US
dc.identifier.volume71en_US
dc.identifier.issue20en_US
dc.identifier.endpage3303en_US
dc.identifier.startpage3292en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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