Synthesis, crystal structures and DFT studies of 1-[2-(5-methyl-2-benzoxazolinone-3-yl) acetyl]-3-phenyl-5-(3, 4-dimethoxyphenyl)-4, 5-dihydro-1H-pyrazole and 1-[2-(5-chloro-2 …
Yazarlar (4)
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Makale Dili | – | Basım Tarihi | 12-2011 |
| Cilt / Sayı / Sayfa | 1006 / 1 / 147–158 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286011007149 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The title compounds, 1-[2-(5-methyl-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazole (5a) and 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole (5b), were synthesized. The crystal and molecular structures of 5a and 5b have been determined by elemental analyses, IR, 1H NMR, ESI-MS and single-crystal X-ray diffraction. Molecular geometries of 5a and 5b in the ground state have been calculated using the density functional method (DFT) with B3LYP/6-31G(d,p) basis set and compared with the experimental data. In addition, the molecular electrostatic potential maps and frontier molecular orbitals of 5a and 5b were performed. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 15 |