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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)
Doç. Dr. Sibel ÇELİK Doç. Dr. Sibel ÇELİK
Kırşehir Ahi Evran Üniversitesi, Türkiye
Zeynep Demircioğlu
Sinop Üniversitesi, Türkiye
Şenay Yurdakul
Gazi Üniversitesi, Türkiye
Orhan Büyükgüngör
Türkiye
Devamını Göster
Özet
This study was set out to introduce a newly synthesized cadmium complex, [Cd(4-tertbutyl-pyridine)(2)I-2], 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)(2)I-2) 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 tau(4) = 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. Systems based on electronic and optical properties were also discussed. The frontier molecular orbitals (FMO) analysis, chemical activity, local reactivity descriptors (Fukui functions), and NLO properties were examined for the compound at the LANL2DZ level of theory. The Cd(II) complex was studied by using molecular docking analysis to identify the active site and binding energies with anti-cancer receptors.
Anahtar Kelimeler
(4-Tert-butyl pyridine)cadmium iodide | vibrational spectra | DFT | electronic properties | photoluminescence | Hirshfeld surface analysis
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Journal of Coordination Chemistry
Dergi ISSN 0095-8972
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q3
Makale Dili Türkçe
Basım Tarihi 01-2022
Cilt No 75
Sayı 1
Sayfalar 84 / 106
Doi Numarası 10.1080/00958972.2022.2031168
Makale Linki http://dx.doi.org/10.1080/00958972.2022.2031168