Design, synthesis and spectroscopic and structural characterization of novel N-(2-hydroxy-5-methylphenyl)-2, 3-dimethoxybenzamide: DFT, Hirshfeld surface analysis ...
Yazarlar (1)
Doç. Dr. Tuğba AK KİRBAŞ Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Crystal Structure Communications | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | Türkçe | Basım Tarihi | 09-2022 |
| Cilt / Sayı / Sayfa | 78 / 9 / 493–506 | DOI | – |
| Makale Linki | https://journals.iucr.org/paper?S2053229622008257 | ||
| UAK Araştırma Alanları |
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| Özet |
| The novel compound N-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide, C16H17NO4, I, was prepared by a two-step reaction and then characterized by elemental analysis and X-ray diffraction (XRD) methods. Moreover, its spectroscopic properties were investigated by FT--IR and 1H and 13C NMR. Compound I crystallized in the monoclinic space group P21/c and the molecular geometry is not planar, being divided into three planar regions. Supramolecular structures are formed by connecting units via hydrogen bonds. The ground-state molecular structure of I was optimized by the DFT-B3LYP/6-31G(d,p) method and the theoretical structure was compared with that obtained by X-ray diffraction. Intermolecular interactions in the crystal network were studied by two-dimensional (2D) and three-dimensional (3D) Hirshfeld analyses. The calculated electronic transition results were examined and the molecular ... |
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