Synthesis, crystal structure, spectroscopic and density functional modelling studies of the 2-isopropylbenzimidazolium tetrachloroplatinate(II) monohydrate

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dc.contributor.authorZeyrek, Celal Turgut
dc.contributor.authorÜnver, Hüseyin
dc.contributor.authorGozelle, Mahmut
dc.contributor.authorÖzçelik Dilek, Nefise
dc.contributor.authorGümüş, Fatma
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:21:46Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:21:46Z
dc.date.issued2017
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractSynthesis, crystallographic characterization, spectroscopic and density functional modelling studies of the 2-isopropylbenzimidazolium tetrachloroplatinate monohydrate (C10H13N2)2.[PtCl4].H2O have been reported. The molecular structure of the compound was determined by single-crystal X-ray diffraction analysis. In the compound, the Pt atoms reside at a center of inversion. The compound is comprised of 2-isopropylbenzimidazole (Hipb)+: (C10H13N2)+ and [PtCl4]2- ions, respectively, linked by intermolecular hydrogen bonds N…Cl [3.249(4) from 3.660(7) Å], C…Cl [range from 3.553(7) to 3.895(7) Å] and O atom of a non-coordinating water molecule in the crystal structure N…O [2.728(8) Å], O…Cl [range from 3.234(6) to 3.451(7) Å], C…O [range from 3.350(7) to 3.545(1) Å] for the investigated compound. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock (HF) and density functional theory (DFT) with the functionals B3LYP and PBE1PBE using the LANL2DZ basis set. The experimental and calculated vibrational frequencies of the title compound have been compared. There exists a good correlation between experimental and theoretical data for the complex. © 2017, Gazi University Eti Mahallesi. All rights reserved.
dc.identifier.endpage159en_US
dc.identifier.issn1303-9709
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage139en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12451/2334
dc.identifier.volume30en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherGazi Üniversitesi
dc.relation.ispartofGazi University Journal of Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectBenzimidazole
dc.subjectCrystal Structure
dc.subjectDensity Functional
dc.subjectHydrogen Bond
dc.subjectPlatinate Salts
dc.subjectTheory
dc.titleSynthesis, crystal structure, spectroscopic and density functional modelling studies of the 2-isopropylbenzimidazolium tetrachloroplatinate(II) monohydrate
dc.typeArticle

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