Synthesis, single crystal XRD, DFT, molecular docking studies and antioxidant capacity and antibacterial evaluation of β -phenylethylamine derivative schiff base compound
Yazarlar (5)
Dr. Öğr. Üyesi Kübra ÖZTÜRK Kırşehir Ahi Evran Üniversitesi, Türkiye
Ebrar Nur Özkan
Atatürk Üniversitesi, Türkiye
Atatürk Üniversitesi, Türkiye
Doç. Dr. Çiğdem ER ÇALIŞKAN Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Sertan AYTAÇ Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Özlem GÜNDOĞDU AYTAÇ Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q2) | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2025 |
| Cilt / Sayı / Sayfa | 1344 / 1 / 143011–0 | DOI | 10.1016/j.molstruc.2025.143011 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2025.143011 | ||
| Özet |
| In this study, (E)-5-(((4-(dimethylamino)phenyl)imino)methyl)-2-methoxyphenol (K2) was synthesized and characterized. Its structure was determined by single crystal X-ray diffraction and was shown to belong to the monoclinic C2/c space group. By Hirshfeld surface analysis, the most dominant intermolecular interactions were found to be H···· H (%54,5), H···· C/C··· H (%25,2) and H···· O/O··· H (%12,4). The total surface area was calculated as 320.95 Ų. The geometry and reactivity of the molecule were investigated by DFT calculations (B3LYP/6-31G(d,p)). HOMO and LUMO energy values were determined as -0.2820 eV and -0.11707 eV, respectively, and the energy gap was found as ΔEgap = 0.164 eV. Also, the polarizability was found as 399.94 a.u. and the dipole moment as 4.65 Debye. These theoretical calculations show that K2 can be easily polarized under an electric field and has a permanent dipole … |
| Anahtar Kelimeler |
| Antibacterial | Antioxidant | DFT | Molecular docking | Single Crystal XRD |
Science Direct
Synthesis, single crystal XRD, DFT, molecular docking studies and antioxidant capacity and antibacterial evaluation of β -phenylethylamine derivative schiff base compound
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 1 |
| Scopus | 1 |
| Web of Science | 1 |