| Yazarlar |
Prof. Dr. Abdullah AYDIN
Mersin Üniversitesi, Türkiye |
Murat Kadir Şüküroğlu
Gazi Üniversitesi, Türkiye |
|
Mehmet Akkurt
Erciyes Üniversitesi, Türkiye |
|
Orhan Büyükgüngör
Ondokuz Mayıs Üniversitesi, Türkiye |
|
Orhan Büyükgüngör
Ondokuz Mayıs Üniversitesi, Türkiye |
| Özet |
| The title compound, 3-chloro-4-phenyl-6-(morpholine-4-yl)-pyridazine (I), was prepared and characterized using elemental analysis and FT-IR and 1H NMR spectroscopy studies. The crystal and molecular structure of the title compound was determined from single-crystal X-ray diffraction data. It crystallizes in the orthorhombic space group P212121, Z = 8 with a = 7.5743 (3) Å, b = 14.8922 (8) Å, c = 23.3472 (9) Å, V = 2633.5 (2) Å3, and Dx = 1.391 Mg/m3. The title compound, C14H14ClN3O, crystallizes with two independent molecules A and B in the asymmetric unit, wherein the morpholine ring adopts a distorted chair conformation. The 1,6-dihydropyridazine ring creates dihedral angles of 47.0(3)° (in molecule A) and 47.9(2)° (in molecule B) with the phenyl ring, respectively. The crystal studied was an inversion twin with a 0.56(12):0.44(12) domain ratio. The molecular structure, vibrational frequencies, and intensities of the title compound were calculated using Hartree-Fock and density functional theory methods (BLYP, B3LYP, B3PW91, and mPW1PW91) using the 6-31G(d,p) basis set. The calculated geometric parameters were compared to the corresponding single crystal X-ray structure of the title compound. Comparison of the theoretical and experimental geometries of the title compound show that the X-ray parameters are in good agreement with the optimized molecular structure of the title compound. In addition, the harmonic vibrations computed for this compound using the B3LYP/6-31G(d,p) method are in good agreement with the observed vibrational spectral data. Theoretical vibrational spectra of the title compound were interpreted using PEDs and the VEDA 4 program. The superior performance of these investigated methods was calculated using the PAVF 1.0 program. © 2015 |
| Anahtar Kelimeler |
| Ab initio calculations | alkanoic acids | B3LYP | DFT | infrared spectrum | non-steroidal anti-inflammatory drugs | vibrational frequencies |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Molecular Crystals and Liquid Crystals |
| Dergi ISSN | 1542-1406 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q4 |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2015 |
| Cilt No | 606 |
| Sayı | 1 |
| Sayfalar | 216 / 236 |
| Doi Numarası | 10.1080/15421406.2014.915664 |
| Makale Linki | http://dx.doi.org/10.1080/15421406.2014.915664 |
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 2 |
| Google Scholar | 2 |
