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Synthesis, Structure Investigation, Spectral Properties and in vitro Antioxidant Evaluation of New 1-(3-Methyl-3-Mesityl)-Cyclobutyl-2-(5- Thiophen-4-Ethyl-2H-[1,2,4]Triazol-3-ylsulfanyl)- Ethanone      
Yazarlar (6)
Öğr. Gör. Dr. Cahit ÖREK Öğr. Gör. Dr. Cahit ÖREK
Kastamonu Üniversitesi, Türkiye
Kamiran Saraç
Bitlis Eren Üniversitesi, Türkiye
Akif Evren Parlak
Fırat Üniversitesi, Türkiye
Pelin Koparir
Semra Türkoğlu
Fırat Üniversitesi, Türkiye
Metin Koparır
Fırat Üniversitesi, Türkiye
Devamını Göster
Özet
The spectral analysis of 1-(3-Methyl-3-mesityl)-cyclobutyl-2-(5-thiophen-4-ethyl-2H-[1, 2, 4] triazol-3-ylsulfanyl)-ethanone (3) is carried out using the FT-IR, FT-NMR and UV–Vis spectra of the compound with the help of quantum computations by density functional theories. The recording of the FT-IR (4000–400 cm− 1) spectra is done in solid phase, while the 1H and 13C NMR spectra and the UV spectrum (200-400 nm) are respectively recorded in the DMSO phase and the ethanol phase. According to the generated results, the reproduction of the crystal structural parameters and theoretical vibrational frequencies can be successfully achieved by the refined geometries. Furthermore, there is consistency between the 1H and 13C NMR chemical shift values and the data from the experiment. The different conformers of the compound and their minimum energies are studied by potential energy surface scan, using DFT//B3LYP/cc-pVDZ method. As the energy difference between the conformers was very small. To account for the chemical reactivity and site selectivity of the molecules, molecular electrostatic potential (MEPS) map has been plotted. The in vitro antioxidant activity of the newly synthesized compound was measured and found to exhibit significantly higher antioxidant activity.
Anahtar Kelimeler
1,2,4-Triazole | FT-IR | DFT | Antioxidant activity | Fukui descriptors
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı FRESENIUS ENVIRONMENTAL BULLETIN
Dergi ISSN 1018-4619 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 01-2018
Cilt No 27
Sayı 5
Sayfalar 2992 / 3005
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 4
Google Scholar 6

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