Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0(1,5)]dec-8-ene-3,3-dioxide

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dc.authorid0000-0003-0046-9442
dc.contributor.authorArslan, Hakan
dc.contributor.authorDernircan, Aydin
dc.contributor.authorGokyurk, Ersen
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2008
dc.departmentNiğde ÖHÜ
dc.description.abstractThe IR spectra of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0(1,5)]dec-8-ene-3,3-dioxide (COTDO) has been recorded in the region 4000-525 cm(-1). The optimized molecular geometry, frequency and intensity of the vibrational bands of COTDO in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional methods with 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental IR spectra. The calculated geometrical parameters and harmonic vibrations are predicted in a very good agreement with the experimental data. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program. With the help of this modern technique we were able to complete the assignment of the vibrational spectra of the title compound. (c) 2007 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.saa.2007.03.015
dc.identifier.endpage112
dc.identifier.issn1386-1425
dc.identifier.issue1
dc.identifier.pmid17475544
dc.identifier.scopus2-s2.0-37349073426
dc.identifier.scopusqualityQ2
dc.identifier.startpage105
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2007.03.015
dc.identifier.urihttps://hdl.handle.net/11480/5319
dc.identifier.volume69
dc.identifier.wosWOS:000252637300018
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherPERGAMON-ELSEVIER SCIENCE LTD
dc.relation.ispartofSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjecttricyclic sulfones
dc.subjectIMDA
dc.subjectcycloaddition
dc.subjectDFT
dc.subjectHF
dc.subjectinfrared spectrum
dc.subjectmolecular calculations
dc.titleVibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0(1,5)]dec-8-ene-3,3-dioxide
dc.typeArticle

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