| Yazarlar (5) |
Dr. Öğr. Üyesi Kübra ÖZTÜRK
Kırşehir Ahi Evran Üniversitesi, Türkiye |
Ebrar Nur Ozkan
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Dr. Öğr. Üyesi Çiğdem ER ÇALIŞKAN
Kırşehir Ahi Evran Üniversitesi, Türkiye |
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Sertan Aytac
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Ozlem Gundogdu Aytac
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| 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 |
| Single Crystal XRD | DFT | Molecular docking | Antioxidant | Antibacterial |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale |
| Dergi Adı | Journal of Molecular Structure |
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 11-2025 |
| Cilt No | 1344 |
| Doi Numarası | 10.1016/j.molstruc.2025.143011 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2025.143011 |
| Atıf Sayıları | |
| Google Scholar | 1 |
