Spectroscopic and molecular modeling studies of N-(4-(3-methyl-3-phenylcyclobutyl)-3-phenylthiazole-2(3H)-ylidene)aniline by using experimental and density functional methods
Yazarlar (4)
Doç. Dr. Fatih Şen Bozok Üniversitesi, Türkiye
Dr. Öğr. Üyesi Öner EKİCİ Sinop Üniversitesi, Türkiye
Muharrem Dinçer
Ondokuz Mayıs Üniversitesi, Türkiye
Ondokuz Mayıs Üniversitesi, Türkiye
Alaaddin Çukurovali
Fırat Üniversitesi, Türkiye
Fırat Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Saudi Chemical Society (Q2) | ||
| Dergi ISSN | 1319-6103 Dergi Bilgileri (2017) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2017 |
| Cilt / Sayı / Sayfa | 21 / 4 / 377–389 | DOI | 10.1016/j.jscs.2015.05.004 |
| Makale Linki | https://doi.org/10.1016/j.jscs.2015.05.004 | ||
| UAK Araştırma Alanları |
Analitik Kimya
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| Özet |
| In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (1H and 13C) techniques. FT-IR spectra of the target compound in solid state were observed in the region 4000–400 cm−1. The 1H and 13C NMR spectra were recorded in CDCl3 solution. The molecular geometries were those obtained from the X-ray structure determination optimized using the density functional theory (DFT/B3LYP) method with the 6-31G(d, p) and 6-31G+(d, p) basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles), vibrational assignments … |
| Anahtar Kelimeler |
| Cyclobutane | Density functional theory (DFT) | Frontier molecular orbital analysis (FMO) | Non-linear optical effects | Thiazole |
Science Direct
Spectroscopic and molecular modeling studies of N-(4-(3-methyl-3-phenylcyclobutyl)-3-phenylthiazole-2(3H)-ylidene)aniline by using experimental and density functional methods
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 5 |
| Scopus | 6 |
| Google Scholar | 5 |