Synthesis, spectral, X-ray diffraction and DFT studies on 1-(2-methyl-2-propenyl)-3-(2,3,4,5,6-pentamethylbenzyl)benzimidazolium chloride hydrate

Basit Öğe Kaydı
dc.authoridÖzdemir, İsmail/0000-0001-6325-0216
dc.authoridÖzdemir, Namık/0000-0003-3371-9874
dc.authoridGurbuz, Nevin/0000-0003-3201-3597
dc.authoridcıkla, ışın kılıç/0000-0002-2407-0244
dc.authorwosidÖzdemir, İsmail/ABI-5192-2020
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidŞAHİN, Neslihan/F-6402-2019
dc.authorwosidGurbuz, Nevin/A-3069-2016
dc.authorwosidcıkla, ışın kılıç/ABB-3913-2021
dc.contributor.authorSahin, Neslihan
dc.contributor.authorKilic-Cikla, Isin
dc.contributor.authorOzdemir, Namik
dc.contributor.authorGurbuz, Nevin
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2024-08-04T20:44:36Z
dc.date.available2024-08-04T20:44:36Z
dc.date.issued2018
dc.departmentİnönü Üniversitesien_US
dc.description.abstractA new benzimidazole based N-heterocyclic carbene (NHC) salt (1) was synthesized by the reaction of benzimidazole precursor with alkyl halide. The structure of 1 was determined by elemental analysis, FT-IR, H-1 NMR and C-13 NMR spectroscopy tecniques and X-ray crystallography. The compound crystallized in the triclinic space group P-1 with two molecules in the unit cell. The optimization of 1 was firstly performed at B3LYP/6-311G++(d,p) level, then the theoretical spectral studies performed and compared with the experimental values. Besides the frontier molecular orbital energies and chemical reactivity analysis of 1, together with the electrostatic potential and molecular electrostatic potential analyses were performed at the same level of theory.en_US
dc.description.sponsorshipScientific and Technological Research of Turkey (TUBITAK-BIDEB); National Research Fellow-ship Programme; University Research Fund [F.279]en_US
dc.description.sponsorshipThe authors acknowledge the Scientific and Technological Research of Turkey (TUBITAK-BIDEB), the National Research Fellow-ship Programme for grants to N.S., Amasya University, Turkey, for the use of the Gaussian09W program and Ondokuz Mayis University, Turkey, for the use of the STOE IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).en_US
dc.identifier.doi10.1080/15421406.2018.1446692
dc.identifier.endpage123en_US
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85048861963en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage109en_US
dc.identifier.urihttps://doi.org/10.1080/15421406.2018.1446692
dc.identifier.urihttps://hdl.handle.net/11616/98356
dc.identifier.volume664en_US
dc.identifier.wosWOS:000436019400012en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofMolecular Crystals and Liquid Crystalsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFT calculationsen_US
dc.subjectN-Heterocyclic carbeneen_US
dc.subjectX-ray diffractionen_US
dc.subjectH-1 and C-13 NMRen_US
dc.titleSynthesis, spectral, X-ray diffraction and DFT studies on 1-(2-methyl-2-propenyl)-3-(2,3,4,5,6-pentamethylbenzyl)benzimidazolium chloride hydrateen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu