Synthesis, Spectroscopic Characterization, Crystal Structure and Theoretical Studies on New Organic Single Crystal of 1-(3,5-Difluorophenyl)-3-(2-Nitrophenyl)Urea

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dc.contributor.authorGüngör, Tuğba
dc.contributor.authorKarakurt, Tuncay
dc.contributor.authorSahın, Zarıfe Sıbel
dc.date.accessioned2025-03-23T19:11:48Z
dc.date.available2025-03-23T19:11:48Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractA new organic compound, 1-(3,5-difluorophenyl)-3-(2-nitrophenyl)urea was synthesized from 2-nitroaniline, 3,5-difluoroaniline and triphosgene in sequential two steps with 92% yield. The product was crystallized by the slow evaporation using THF and ethyl acetate solvent system to obtain its single crystal. The pure crystals were characterized with melting point, FT-IR, 1H NMR, 13C NMR and MS. The structure of the compound was brought to light by X-ray single-crystal structure determination. Density functional theory calculations were applied by using (DFT/B3LYP) method with the 6-311G(d,p) basis set level. The potential energy surface (PES) scanning was performed to determine the stability of the molecule. Frontier molecular orbitals of the compound were calculated. AIM charge and MEP analyzes were performed.
dc.identifier.doi10.18466/cbayarfbe.887714
dc.identifier.endpage295
dc.identifier.issn1305-130X
dc.identifier.issn1305-1385
dc.identifier.issue3
dc.identifier.startpage285
dc.identifier.trdizinid494960
dc.identifier.urihttps://doi.org/10.18466/cbayarfbe.887714
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/494960
dc.identifier.urihttps://hdl.handle.net/11486/3655
dc.identifier.volume17
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofCelal Bayar Üniversitesi Fen Bilimleri Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_TR_20250323
dc.subjectKimya
dc.subjectOrganik
dc.titleSynthesis, Spectroscopic Characterization, Crystal Structure and Theoretical Studies on New Organic Single Crystal of 1-(3,5-Difluorophenyl)-3-(2-Nitrophenyl)Urea
dc.typeArticle

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