X-ray structure determination, Hirshfeld surface analysis, spectroscopic (FT-IR, NMR, UV–Vis, fluorescence), non-linear optical properties, Fukui function and chemical activity …
Yazarlar (5)
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Ahmet Emin Yeşil
Mehmet Altun
Tülay Bal-Demirci
Prof. Dr. Namık Özdemir 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 | 06-2018 |
| Cilt / Sayı / Sayfa | 1162 / 0 / 96–108 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286018302473 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The compound 4′-(2,4-dimethoxyphenyl)-2,2′:6′,2″-terpyridine (Mtpyr) was synthesized and investigated using X-ray single crystal structure determination, combined with Hirshfeld topology analysis of the molecular packing. In addition, Mtpyr was characterized by experimental and theoretical FT-IR, UV–Vis, 1H NMR, 13C NMR and fluorescence emission spectra. The optimized molecular geometry (bond length, bond angle, torsion angle), the complete vibrational frequency and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6–311++G(d,p) basis set. From the recorded UV–Vis spectrum, the electronic properties such as excitation energies, wavelength and oscillator strength are evaluated by TD-DFT in chloroform solution. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the … |
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