Synthesis, X-ray structure, antimicrobial activity, DFT and molecular docking studies of N-(thiophen2-ylmethyl)thiophene-2-carboxamide
Yazarlar (6)
Doç. Dr. Şükriye ÇAKMAK Sinop Üniversitesi, Türkiye
Arş. Gör. Zeynep Demircioğlu Sinop Üniversitesi, Türkiye
Doç. Dr. Serap Uzun Samsun University, Türkiye
Doç. Dr. Aysel VEYİSOĞLU Sinop Üniversitesi, Türkiye
Hasan Yakan Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Acta Crystallographica Section C Structural Chemistry (Q3) | ||
| Dergi ISSN | 2053-2296 Dergi Bilgileri (2022) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2022 |
| Cilt / Sayı / Sayfa | 78 / 1 / 390–397 | DOI | 10.1107/S2053229622006283 |
| Makale Linki | [https://doi.org/10.1107/S2053229622006283] | ||
| UAK Araştırma Alanları |
Organik Kimya
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| Özet |
| In the present study, N-(thiophen-2-ylmethyl)thiophene-2-carboxamide, C10H9NOS2, (I), was obtained by the reaction of thiophene-2-carbonyl chloride and thiophen-2-ylmethanamine. Characterization of (I) was carried out using X-ray diffraction, spectroscopic techniques and elemental analyses. The DFT/B3LYP/6-311++G(d,p) theoretical level was successfully applied to calculate the optimized geometry and the local and global chemical activity parameters. The results obtained show good agreement between the experimental and theoretical geometrical parameters. The local and global chemical activity parameters were examined to determine the electrophilic and nucleophilic sites in (I). The natural bond orbital (NBO) analysis of (I) gives an efficient methodology for investigating the inter- and intramolecular bonding, as well as giving a convenient basis for investigating charge transfer or conjugative … |
| Anahtar Kelimeler |
| antimicrobial activity | crystal structure | DFT | Hirshfeld surface | molecular docking | spectral characterization | thiophene-based amide | XRD |
Science Direct
Synthesis, X-ray structure, antimicrobial activity, DFT and molecular docking studies of N-(thiophen2-ylmethyl)thiophene-2-carboxamide
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 3 |
| Google Scholar | 3 |