X-ray, DFT (Chemical activity, Charge transfer and Non-linear optical properties) and Spectroscopic Studies on 2-amino-4-(4-bromophenyl)-5, 6 [H] quinoline-3-carbonitrile (I …
Yazarlar (4)
Serap Uzun
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Esra Koc
Mustafa Ceylan Sinop Üniversitesi
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q2) | ||
| Makale Dili | – | Basım Tarihi | 01-2022 |
| Cilt / Sayı / Sayfa | 1247 / 0 / 131318–0 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286021014472 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The title compounds of (I) and (II) have been synthesized and characterized by FT-IR and NMR spectroscopic techniques. Solid state crystal structures have been determined by X-ray diffraction technique. The Hirshfeld and 2D fingerprint analyses are used to investigate the intermolecular interactions in the crystal structure. The molecular geometries have also been optimized by using density functional theory (DFT/B3LYP) methods with the 6–31+G(d,p) basis set and geometric parameters have been compared with the experimental datas. Additionally, molecular electrostatic potential (MEP), chemical activity parameters, non-linear optical (NLO) properties, ECT analysis of the title compounds have been investigated. |
| Anahtar Kelimeler |
