Show simple item record

dc.contributorFen Edebiyat Fakültesi / Faculty of Letters and Sciences Fizik / Physicstr_TR
dc.contributor.authorAkyüz, Sevim
dc.contributor.authorÇelik, Sefa
dc.contributor.authorAkbayrak, Ali Tuğrul
dc.contributor.authorÖzel, Ayşen E.
dc.date.accessioned2018-08-27T12:39:17Z
dc.date.available2018-08-27T12:39:17Z
dc.date.issued03/02/2019
dc.identifier.issn
dc.identifier.urihttps://doi.org/10.1080/07391102.2018.1495578
dc.identifier.urihttps://hdl.handle.net/11413/2528
dc.description.abstractCLTOAB is an ammonium-based ionic liquid composed of ε-Caprolactam (CL) C6H11NO and tetraoctylammonium bromide (TOAB) (C32H68BrN).In this study, experimental IR and Raman spectra of CLTOAB ionic liquid together with the computational results of the compound have been reported. The optimized geometry, vibrational frequencies, IR intensities and Raman activities of the CLTOAB were calculated using the wb97xd and B3LYP density functional methods combined with the 6-31G(d,p) basis set using Gaussian 03 program. The complete assignment of the bands was performed based on the potential energy distributions (PED%). The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The Gauge-including atomic orbital 1H-NMR and 13C-NMR chemical shifts calculations were carried out and compared with the experimental data. Furthermore to evaluate interaction between CLTOAB and DNA, molecular docking study was carried out.tr_TR
dc.language.isoen_UStr_TR
dc.relationJournal of Biomolecular Structure and Dynamicstr_TR
dc.subjectAmmonium-based ILstr_TR
dc.subjectCLTOABtr_TR
dc.subjectDFT calculationstr_TR
dc.subjectVibrational analysistr_TR
dc.titleMolecular Modelling and Vibrational Investigations of Ammonium-Based Ionic Liquid (CLTOAB)tr_TR
dc.typeArticletr_TR
dcterms.publisherTaylor and Francis Online
dc.contributor.authorID10127tr_TR
dc.contributor.authorID110147tr_TR
dc.contributor.authorID110745tr_TR
dc.identifier.wos467846000004
dc.identifier.wos000467846000004
dc.identifier.wos467846000004en
dc.identifier.scopus2-s2.0-85057557713
dc.identifier.scopus2-s2.0-85057557713en
dc.identifier.pubmed30052130
dc.identifier.pubmed30052130en


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record