Synthesis, spectroscopic, X-ray diffraction, molecular modelling and ADME Studies of (E)-2-(((4‑bromo-2-(trifluoromethyl)phenyl)imino)methyl)-6-methoxyphenol
Yazarlar (6)
Selami Kalkan Ondokuz Mayis Üniversitesi, Türkiye
Semanur Yeşilbağ Ondokuz Mayis Üniversitesi, Türkiye
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Enis Güzel Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Erbil Ağar Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Metin Yavuz Ondokuz Mayis 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 Dergi Bilgileri (2025) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 07-2025 |
| Cilt / Sayı / Sayfa | 1334 / 1 / – | DOI | 10.1016/j.molstruc.2025.141717 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2025.141717 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
|
||
| Özet |
| The title compund is characterized by single-crystal X-ray diffraction, FT-IR, UV–Vis and NMR analyses. The molecular geometry and spectroscopic analyses (UV–Vis, 1HNMR , 13CNMR and vibrational frequencies) in the ground state have been calculated by using the density functional hybrid function of DFT/B3LYP/6–311G(d,p) basis set. The presence and species of the intra-molecular hyperconjugative interactions are studied by NBO study. Moreover, molecular orbitals, molecular electrostatic potential (MEP), chemical activity parametrs and Fukui function analyses are determined with the computational method. Hirshfeld surface (HS) analysis followed by two-dimensional fingerprint plots provides insights into the intermolecular interactions within the crystalline structure. ADME analysis is to access the physicochemical properties, lipophilicity values, pharmacokinetic properties, liquid solubility data, medicinal … |
| Anahtar Kelimeler |
| ADME | Anticancer | DFT | Molecular docking | Spectroscopic analyses | X-ray |
Science Direct
Synthesis, spectroscopic, X-ray diffraction, molecular modelling and ADME Studies of (E)-2-(((4‑bromo-2-(trifluoromethyl)phenyl)imino)methyl)-6-methoxyphenol
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 1 |
| Google Scholar | 1 |