dc.contributor.author | Kart, H. H. | |
dc.contributor.author | Kart, S. Ozdemir | |
dc.contributor.author | Karakus, M. | |
dc.contributor.author | Kurt, M. | |
dc.date.accessioned | 2019-11-24T20:37:07Z | |
dc.date.available | 2019-11-24T20:37:07Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 1386-1425 | |
dc.identifier.uri | https://dx.doi.org/10.1016/j.saa.2014.03.076 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12513/2300 | |
dc.description | WOS: 000337199700053 | en_US |
dc.description | PubMed ID: 24747929 | en_US |
dc.description.abstract | O,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.sponsorship | Pamukkale UniversityPamukkale University; TUBITAKTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [2013FBE009, 2013FBE013] | en_US |
dc.description.sponsorship | This 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.iso | eng | en_US |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | en_US |
dc.relation.isversionof | 10.1016/j.saa.2014.03.076 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | FT-IR | en_US |
dc.subject | NMR | en_US |
dc.subject | DFT and HF | en_US |
dc.subject | Dithiophosphate | en_US |
dc.title | Ab initio/DFT calculations of tert-butyl ammonium salt of O,O '-dibornyl dithiophosphate | en_US |
dc.type | article | en_US |
dc.relation.journal | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | en_US |
dc.contributor.department | Kırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü | en_US |
dc.identifier.volume | 129 | en_US |
dc.identifier.startpage | 421 | en_US |
dc.identifier.endpage | 428 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |