1-(3-Methyl-3-mesityl)-cyclobutyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone: X-ray Structure, Spectroscopic Characterization and DFT Studies
Yazarlar (4)
Dr. Öğr. Üyesi Ersin İnkaya Amasya Üniversitesi, Türkiye
Muharrem Dinçer
Ondokuz Mayıs Üniversitesi, Türkiye
Ondokuz Mayıs Üniversitesi, Türkiye
Dr. Öğr. Üyesi Öner EKİCİ Sinop Üniversitesi, Türkiye
Alaaddin Çukurovali
Fırat Üniversitesi, Türkiye
Fırat Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (Q2) | ||
| Dergi ISSN | 1386-1425 Dergi Bilgileri (2013) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2013 |
| Cilt / Sayı / Sayfa | 101 / 1 / 218–227 | DOI | 10.1016/j.saa.2012.09.091 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S1386142512009778 | ||
| UAK Araştırma Alanları |
Analitik Kimya
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| Özet |
| The triazole compound 1-(3-Methyl-3-mesityl)-cyclobutyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone, (C23H26N4OS), was characterized by X-ray single crystal diffraction technique, IR NMR spectroscopy and quantum chemical computational methods as both experimental and theoretically. The compound crystallizes in the monoclinic space group P21/c with Z=4. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) basis set in ground state and compared with the experimental data. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Data of the title compound display significant structure … |
| Anahtar Kelimeler |
| Cyclobutane | DFT calculations | IR and NMR spectroscopy | Non-linear optical properties | X-ray structure determination | [1,2,4] Triazole |
Science Direct
1-(3-Methyl-3-mesityl)-cyclobutyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethanone: X-ray Structure, Spectroscopic Characterization and DFT Studies
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| Web of Science | 27 |
| Scopus | 26 |
| Google Scholar | 33 |