Crystal Structure and Vibrational Spectra of 3-Chloro-4-Phenyl-6-(Morpholine-4-yl)-Pyridazine by Hartree-Fock and Density Functional Methods
Yazarlar (5)
Prof. Dr. Abdullah AYDIN Kastamonu Üniversitesi, Türkiye
Prof. Dr. Hakan Arslan Mersin Üniversitesi, Türkiye
Murat Şüküroʇlu
Gazi Üniversitesi, Türkiye
Gazi Üniversitesi, Türkiye
Mehmet Akkurt Erciyes Üniversitesi, Türkiye
Orhan Büyükgüngör Ondokuz Mayis University Faculty Of Science And Arts, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Molecular Crystals and Liquid Crystals (Q4) | ||
| Dergi ISSN | 1542-1406 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2015 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 02-01-2015 |
| Cilt / Sayı / Sayfa | 606 / 1 / 216–236 | DOI | 10.1080/15421406.2014.915664 |
| Makale Linki | http://dx.doi.org/10.1080/15421406.2014.915664 | ||
| UAK Araştırma Alanları |
Fen Bilgisi Eğitimi
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| 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 … |
| Anahtar Kelimeler |
| Ab initio calculations | alkanoic acids | B3LYP | DFT | infrared spectrum | non-steroidal anti-inflammatory drugs | vibrational frequencies |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 3 |
| Google Scholar | 2 |