| Yazarlar |
Tuğba Güngör
Türkiye |
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 |
| DFT calculations,triphosgene,Diphenylurea,Crystal structure |
| 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 |
| Atıf Sayıları |
