Experimental and Theoretical Studies of (FTIR, FT-NMR, UV–Visible, X-ray and DFT) 2-(4-Allyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(3-methyl-3-phenyl-cyclobutyl)-ethanone
Yazarlar (2)
Prof. Dr. Çiğdem Yüksektepe Ataol Çankırı Karatekin Üniversitesi, Türkiye
Dr. Öğr. Üyesi Öner EKİCİ Sinop Üniversitesi, Türkiye
| Bildiri Türü | Tebliğ/Bildiri | Bildiri Dili | İngilizce |
| Bildiri Alt Türü | |||
| Bildiri Niteliği | Web of Science Kapsamındaki Kongre/Sempozyum | ||
| DOI Numarası | 10.1016/j.molstruc.2014.01.077 | ||
| Kongre Adı | II. International Turkish Congress on Molecular Spectroscopy | ||
| Kongre Tarihi | 13-09-2015 / | ||
| Basıldığı Ülke | Türkiye | Basıldığı Şehir | Antalya |
| UAK Araştırma Alanları |
Analitik Kimya
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| Özet |
| The single crystal structure, 2-(4-Allyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(3-methyl-3-phenyl-cyclobutyl)-ethanone, has been synthesized and characterized by IR, NMR, UV spectra and X-ray diffraction methods. In addition, the optimized structure, the vibrational assignments, the chemical shifts, the molecular orbital energies, molecular electrostatic potential maps and thermodynamic properties, ionization potential, electron affinity, electronegativity, global chemical hardness and chemical softness of the molecule have been investigated by using Density Functional Theory with B3LYP/6-31G(d) and B3LYP/6-311G(d, p) basis sets. UV–Visible spectrum of the compound was recorded and the electronic properties HOMO and LUMO energies were measured by time-dependent TD-DFT approach. The observed results of the compound have been compared with theoretical results and it is found that the … |
| Anahtar Kelimeler |
| Density Functional Theory | Pyridin | Single crystal | Triazole | Vibrational assignment |
Science Direct
Experimental and Theoretical Studies of (FTIR, FT-NMR, UV–Visible, X-ray and DFT) 2-(4-Allyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(3-methyl-3-phenyl-cyclobutyl)-ethanone
BM Sürdürülebilir Kalkınma Amaçları
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