XRD, FT–IR and UV characterization, hirshfeld surface analysis and local-global chemical descriptor studies of (E)-2-((3-fluorophenylimino) methyl)-3-methoxyphenol (1) and (E …
Yazarlar (3)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Çiğdem Albayrak Kaştaş
Orhan Büyükgüngör
Sinop Üniversitesi
Sinop Üniversitesi
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Makale Dili | – | Basım Tarihi | 08-2018 |
| Cilt / Sayı / Sayfa | 1166 / 0 / 131–146 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286018304678 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| A series of novel (E)-2-((3-fluorophenylimino)methyl)-3-methoxyphenol (1) and (E)-2-((2-fluorophenylimino)methyl)-3-methoxyphenol (2) were synthesized and characterized by X-ray diffraction method, FT–IR and UV–Vis techniques. The experimental FI-IR and UV–Vis spectra showed that 1 and 2 were formed single crystal and displayed enol-imine form. Hirshfeld surface analysis was carried out for title molecules, which reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours (dnorm, di and de). The optimized molecular geometry (bond length, bond angle, torsion angle) and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-31G (d,p) basis set. The optimized geometry results, which were well represented by the X-ray data, show that DFT/B3LYP 6-31G (d,p) was a suitable level of theory. After a … |
| Anahtar Kelimeler |
