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dc.contributor.authorKart, H. H.
dc.contributor.authorKart, S. Ozdemir
dc.contributor.authorKarakus, M.
dc.contributor.authorKurt, M.
dc.date.accessioned2019-11-24T20:37:07Z
dc.date.available2019-11-24T20:37:07Z
dc.date.issued2014
dc.identifier.issn1386-1425
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2014.03.076
dc.identifier.urihttps://hdl.handle.net/20.500.12513/2300
dc.descriptionWOS: 000337199700053en_US
dc.descriptionPubMed ID: 24747929en_US
dc.description.abstractO,O'-dibornyl dithiophosphate has been synthesized by the reaction of P2S5 and borneol in toluene. Fourier Transform Infrared spectra (FT-IR) of the title compound are measured. The molecular geometry, vibrational frequencies, infrared intensities and NMR spectrum of the title compound in the ground state have been calculated by using the density functional theory (DFT) and ab initio Hartree-Fock (HF) methods with the basis set of 6-31G(d). The computed bond lengths and bond angles show the good agreement with the experimental data. Moreover, the vibrational frequencies are calculated and the scaled values have been compared with experimental FT-IR spectra. Assignments of the vibrational modes are made on the basis of total energy distribution (TED) calculated with scaled quantum mechanical (SQM) method. The observed and calculated FT-IR and NMR spectra are in good agreement with each other. (C) 2014 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipPamukkale UniversityPamukkale University; TUBITAKTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [2013FBE009, 2013FBE013]en_US
dc.description.sponsorshipThis study has been supported by Pamukkale University and TUBITAK (Grant Nos. 2013FBE009, 2013FBE013). We would like to thank Elif Yesil for critical reading of this work.en_US
dc.language.isoengen_US
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDen_US
dc.relation.isversionof10.1016/j.saa.2014.03.076en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectFT-IRen_US
dc.subjectNMRen_US
dc.subjectDFT and HFen_US
dc.subjectDithiophosphateen_US
dc.titleAb initio/DFT calculations of tert-butyl ammonium salt of O,O '-dibornyl dithiophosphateen_US
dc.typearticleen_US
dc.relation.journalSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPYen_US
dc.contributor.departmentKırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümüen_US
dc.identifier.volume129en_US
dc.identifier.startpage421en_US
dc.identifier.endpage428en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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