Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4′-Dimethoxy-2,2′-Bipyridine
Yazarlar (3)
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Prof. Dr. Belgin ERDEM
Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2022 |
| Cilt / Sayı / Sayfa | 1260 / 1 / 32846–0 | DOI | 10.1016/j.molstruc.2022.132846 |
| Makale Linki | http://dx.doi.org/10.1016/j.molstruc.2022.132846 | ||
| Özet |
| The present study describes the torsional potentials, molecular geometry in monomer and dimer forms of purchased 4,4′-dimethoxy-2,2′-bipyridine (Dmobpy). The results of experimental Fourier Transform Infrared (FT-IR) and Raman (FT-RA) spectra were compared with theoretical data. Quantum chemical calculations on the optimized molecular geometries and some properties of molecules have been computed by using density functional theory (B3LYP) with basis set 6-311++G(d,p). Molecular parameters such as bond lengths, bond angles and dihedral angles were compared with X-ray diffraction data. Molecular characteristics like HOMO-LUMO energy, molecular electrostatic potential surface maps, atomic charges, Fukui functions and thermodynamic properties were investigated. This study also includes experimental photoluminescence spectrum of the title molecule. Antimicrobial study was carried out using a compound synthesized against four Gram-positive, four Gram-negative bacterias and two yeasts. We also studied docking protein interactions with the ligand molecule. The detailed studies of the molecule help in understanding structural, physical and chemical properties of further application in field of material technology. |
| Anahtar Kelimeler |
| 4,4′-dimethoxy-2,2′-bipyridine | Antimicrobial activity and Molecular docking | DFT | Photoluminescence | Thermodynamic properties | Vibrational spectra |
Science Direct
Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4′-Dimethoxy-2,2′-Bipyridine
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 8 |