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Synthesis, Spectroscopic Characterization, Crystal Structure and Theoretical Studies on New Organic Single Crystal of 1-(3,5-Difluorophenyl)-3-(2-Nitrophenyl)Urea    
Yazarlar
Tuğba Güngör
Türkiye
Doç. Dr. Tuncay KARAKURT Doç. Dr. Tuncay KARAKURT
Türkiye
Zarife Sibel Şahin
Türkiye
Özet
A 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.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayımlanan tam makale
Dergi Adı Celal Bayar University Journal of Science
Dergi ISSN 1305-130X
Dergi Tarandığı Indeksler TR DİZİN
Makale Dili İngilizce
Basım Tarihi 09-2021
Cilt No 17
Sayı 3
Sayfalar 285 / 295
Doi Numarası 10.18466/cbayarfbe.887714
Makale Linki http://dx.doi.org/10.18466/cbayarfbe.887714