A novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl)benzamide: Molecular structural describe, antioxidant activity with use X-ray diffractions and DFT calculations
Yazarlar (6)
Öğr. Gör. Sibel Demir Gaziantep Üniversitesi, Türkiye
Doç. Dr. Şükriye ÇAKMAK Sinop Üniversitesi, Türkiye
Prof. Dr. Necmi Dege Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Halil Kutuk Ondokuz Mayis Üniversitesi, Türkiye
Prof. Dr. Mustafa Odabasoglu Pamukkale Üniversitesi, Türkiye
R. Aysun Kepekci Gaziantep Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2015) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2015 |
| Cilt / Sayı / Sayfa | 1100 / 1 / 582–591 | DOI | 10.1016/j.molstruc.2015.08.014 |
| Makale Linki | https://doi.org/10.1016/j.molstruc.2015.08.014 | ||
| UAK Araştırma Alanları |
Organik Kimya
Spektroskopi
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| Özet |
| In this work, the structure of a novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide, was analyzed both experimentally and theoretically using three methods, X-ray single crystal diffraction technique, IR spectroscopy, and quantum chemical computation. The X-ray diffraction analysis indicates that 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide molecula crystallizes in a triclinic system (space group P−1) and the calculated lattice constants are, a = 5.1205 ± 0.0004 Å, b = 9.8598 ± 0.0008 Å, c = 15.3398 ± 0.0013 Å, α = 80.79(7)°, β = 83.142(6)°, γ= 85.411(6)°, and Z = 2. In addition, the molecular geometry and vibrational frequencies of the title compound in ground state have been calculated using density functional theory (DFT) at B3LYP level 6-31G+(d,p) basis set. The geometrical parameters of the title compound obtained from XRD studies are good in agreement with the calculated values. The … |
| Anahtar Kelimeler |
| Antioxidant activity | Benzamide | Crystal structure | DFT | IR spectroscopy | PES |
Science Direct
A novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl)benzamide: Molecular structural describe, antioxidant activity with use X-ray diffractions and DFT calculations
| Atıf Sayıları | |
| Web of Science | 60 |
| Scopus | 70 |
| Google Scholar | 74 |