1-Pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculations

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dc.contributor.authorKunduracioglu A.
dc.contributor.authorTamer Ö.
dc.contributor.authorAvci D.
dc.contributor.authorKani I.
dc.contributor.authorAtalay Y.
dc.contributor.authorÇetinkaya B.
dc.date.accessioned2019-10-27T08:22:51Z
dc.date.available2019-10-27T08:22:51Z
dc.date.issued2014
dc.departmentEge Üniversitesien_US
dc.description.abstractA novel NHC complex of silver(I) ion, 1-pentamethylbenzyl-3- nbuthylbenzimidazolesilver(I)bromide, was prepared and fully characterized by single crystal X-ray structure determination. FT-IR, NMR and UV-vis spectroscopies were employed to investigate the electronic transition behaviors of the complex. Additionally, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift and electronic transition values of silver(I) complex were calculated by using density functional theory levels (B3LYP and PBE1PBE) with LANL2DZ basis set. Also, the vibrational frequencies were supported on the basis of the potential energy distribution (PED) analysis calculated for PBE1PBE level. We were also investigated total static dipole moment (µ), the mean polarizability (aa), the anisotropy of the polarizability (??), the mean first-order hyperpolarizability (aa) of the title complex. Natural bond orbital (NBO) analysis was performed to determine the presence of hyperconjugative interactions, and charge distributions.en_US
dc.identifier.doi10.1016/j.saa.2013.10.075en_US
dc.identifier.endpage45en_US
dc.identifier.issn1386-1425
dc.identifier.pmid24220668en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage35en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2013.10.075
dc.identifier.urihttps://hdl.handle.net/11454/26327
dc.identifier.volume121en_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFT and PBE1PBE calculationsen_US
dc.subjectFT-IRen_US
dc.subjectHOMO-LUMO analysisen_US
dc.subjectNLO propertiesen_US
dc.subjectSilver(I) NHC complexen_US
dc.subjectX-ray structure determinationen_US
dc.title1-Pentamethylbenzyl-3-nbuthylbenzimidazolesilver(I)bromide complex: Synthesis, characterization and DFT calculationsen_US
dc.typeArticleen_US

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