Synthesis, crystal structure, Hirshfeld surface analysis and molecular docking analysis of new cadmium(II) iodide complex with the pyridine, 4-(1,1-dimethylethyl)
Yazarlar (4)
Sibel Çelik Kirşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye
Şenay Yurdakul Gazi Üniversitesi, Türkiye
Orhan Büyükgüngör
Türkiye
Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Coordination Chemistry (Q3) | ||
| Dergi ISSN | 0095-8972 Dergi Bilgileri (2022) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | Türkçe | Basım Tarihi | 01-2022 |
| Cilt / Sayı / Sayfa | – / 1 / – | DOI | 10.1080/00958972.2022.2031168 |
| Makale Linki | http://dx.doi.org/10.1080/00958972.2022.2031168 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| This study was set out to introduce a newly synthesized cadmium complex, [Cd(4-tertbutyl-pyridine)2I2], where t-BP = 4-tert-butyl pyridine. The complex was synthesized and characterized using elemental analysis, X-ray diffraction, FTIR, and photoluminescence combined with DFT calculations. The X-ray analysis of (Cd(t-BP)2I2) revealed that the Cd center is approximately tetrahedrally coordinated with two nitrogen atoms from the 4-tertbutylpyridine groups and the two I ions forming an approximately tetrahedral geometry with τ4 = 0.89. The presence of various intermolecular interactions and 2 D-fingerprint regions is supported by the Hirshfeld surface analysis. In the theoretical calculations, the density functional theory (DFT) method with the PBEPBE functional, the SDD basis set for Cd and I, and the 6-311 G(d) basis set for C, N, and H at the B3LYP/LANL2DZ level were chosen as the computational method … |
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BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 4 |