Experimental and theoretical approach: Chemical activity, charge transfer of DNA/ECT, thermodinamic, spectroscopic, structural and electronic properties of N-(4-(3-methyl-3 …
Yazarlar (4)
Öner Ekici
Zeynep Demircioğlu
Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye
Alaaddin Çukurovalı
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 | 03-2020 |
| Cilt / Sayı / Sayfa | 1204 / 0 / 127513–0 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286019316229 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide compound was synthesized and characterized by using FT-IR, UV–Vis, NMR and X-ray diffraction techniques. The title compound crystallizes in monoclinic space group P21/c with four molecules in the unit cell and unit cell dimensions are a = 15.590(3) Å, b = 9.1348(15) Å and c = 11.035(2) Å. Hirshfeld surface (HS) analysis reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6–311++G(d,p) basis set. The global (FMOs, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated and the results indicated that the optimized structure is more electrophilic nature than nucleophilic one. According to ECT (electrophilicity-based charge transfer … |
| Anahtar Kelimeler |
