Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT …
Yazarlar (6)
Şükriye Çakmak
Başak Koşar Kırca
Aysel Veyisoğlu
Hasan Yakan
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
Prof. Dr. Halil Kütük Sinop Üniversitesi
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Crystal Structure Communications | ||
| Makale Dili | – | Basım Tarihi | 03-2022 |
| Cilt / Sayı / Sayfa | 78 / 3 / 201–211 | DOI | – |
| Makale Linki | https://journals.iucr.org/paper?S2053229622002066 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| A thiazole-based heterocyclic amide, namely, N-(thiazol-2-yl)furan-2-carboxamide, C8H6N2O2S, was synthesized and investigated for its antimicrobial activity. The structure was characterized by elemental analysis and IR, 1H NMR, and 13C NMR spectroscopy. The molecular and electronic structures were investigated experimentally by single-crystal X-ray diffraction (XRD) and theoretically by density functional theory (DFT) modelling. The compound crystallized in the monoclinic space group P21/n and the asymmetric unit contains two symmetrically independent molecules. Several noncovalent interactions were recorded by XRD and analysed with Hirshfeld surface analysis (HSA) calculations. Natural bond orbital, molecular electrostatic potential, second-order nonlinear optical and thermodynamic property analyses were also carried out using the DFT/B3LYP method. The title compound was evaluated for … |
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