Structural and spectroscopic analysis of 3-[(4-phenylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione with experimental (FT-IR, Laser-Raman) techniques and ab initio calculations

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dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authoridSERT, YUSUF/0000-0001-8836-8667
dc.authoridEl-Emam, Ali/0000-0002-9325-9497
dc.authoridCirak, Prof.Dr. Cagri/0000-0002-4717-8602
dc.contributor.authorAl-Omary, Fatmah A. M.
dc.contributor.authorKarakaya, Mustafa
dc.contributor.authorSert, Yusuf
dc.contributor.authorHaress, Nadia G.
dc.contributor.authorEl-Emam, Ali A.
dc.contributor.authorCirak, Cagri
dc.date.accessioned2025-03-23T19:40:49Z
dc.date.available2025-03-23T19:40:49Z
dc.date.issued2014
dc.departmentSinop Üniversitesi
dc.description.abstractExperimental and theoretical harmonic vibrational frequencies of 3-[(4-phenylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione have been investigated in this paper. Experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of title compound in solid phase have been recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been also calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid functional) methods with 6-311++G(d,p) basis set, for the first time. Assignments of vibrational frequencies have been performed by potential energy distribution (PED) analysis. Total density of state (TDOS) diagrams analysis has been also presented for title compound. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Besides, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. (C) 2014 Elsevier B.V. All rights reserved.
dc.description.sponsorshipDeanship of Scientific Research at King Saud University through Research Group Project [RGP-274]
dc.description.sponsorshipThe authors would like to extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for funding this work through the Research Group Project No. RGP-274.
dc.identifier.doi10.1016/j.molstruc.2014.08.035
dc.identifier.endpage672
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84907916628
dc.identifier.scopusqualityQ1
dc.identifier.startpage664
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2014.08.035
dc.identifier.urihttps://hdl.handle.net/11486/6420
dc.identifier.volume1076
dc.identifier.wosWOS:000343613400086
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectFT-IR spectra
dc.subjectLaser-Raman spectra
dc.subjectHartree-Fock
dc.subjectDensity functional theory
dc.subjectPiperazine
dc.subject1,3,4-Oxadiazole
dc.titleStructural and spectroscopic analysis of 3-[(4-phenylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione with experimental (FT-IR, Laser-Raman) techniques and ab initio calculations
dc.typeArticle

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