Spectroscopic Characterization, X-Ray Structure and DFT Studies on 4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine
Yazarlar (2)
H. Saraçoʇlu
Ondokuz Mayis Üniversitesi, Türkiye
Ondokuz Mayis Üniversitesi, Türkiye
Dr. Öğr. Üyesi Öner EKİCİ Firat Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Structural Chemistry (Q4) | ||
| Dergi ISSN | 0022-4766 Dergi Bilgileri (2015) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2015 |
| Cilt / Sayı / Sayfa | 56 / 7 / 1342–1352 | DOI | 10.1134/S002247661507015X |
| Makale Linki | https://link.springer.com/10.1134/S002247661507015X | ||
| UAK Araştırma Alanları |
Analitik Kimya
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| Özet |
| The titled molecule 4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine (C17H22N2S) is synthesized and characterized by 1H NMR, 13C NMR, IR, and X-ray single crystal determination. The compound crystallizes in the monoclinic space group P21/c with a = 6.3972(4) Å, b = 9.4988(6) Å, c = 26.016(2) Å and β = 93.496(7)°. In addition to the molecular geometry from the X-ray determination, vibrational frequencies and gauge, including the atomic orbital (GIAO), 1H and 13C NMR chemical shift values of the titled compound in the ground state are calculated using the density functional (B3LYP) method with 6-31G(d), 6-31++G(d,p) and 6-311+G(2d,p) basis sets. The calculated results show that the optimized geometries can well reproduce the crystal structure. Moreover, the theoretical vibrational frequencies and chemical shift values show good agreement with the experimental values. The … |
| Anahtar Kelimeler |
| computational chemistry | NMR spectroscopy | nonlinear optical properties | synthesis | thiazole | X-ray structure determination |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 3 |
| Google Scholar | 3 |