Synthesis and DFT quantum chemical calculations of 2-oxopyrimidin-1(2H)-yl-urea and thiorea derivatives
Yazarlar (4)
Prof. Dr. Murat Saracoglu Erciyes Üniversitesi, Türkiye
Zulbiye Kokbudak Erciyes Üniversitesi, Türkiye
Esra Yalcin Erciyes Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of the Chemical Society of Pakistan (Q4) | ||
| Dergi ISSN | 0253-5106 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2019 |
| Cilt / Sayı / Sayfa | 41 / 5 / 841–858 | DOI | – |
| Makale Linki | https://unis.kastamonu.edu.tr/yayin-detay/2_Cp8sCJS_74/synthesis-and-dft-quantum-chemical-calculations-of-2-oxopyrimidin-12h-yl-urea-and-thiorea-derivatives | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
|
||
| Özet |
| A series of the new 2-oxopyrimidin-1(2H)-yl-urea (3a-c) and thiourea (4a-d) derivatives were synthesized by the reaction of arylisocyanates (2a-c) or arylisothiocyanates (2d-g) and the 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (1). The structures of the compounds 3a-c and 4a-d were characterized by elemental analysis, FT-IR, 1H and 13C-NMR spectroscopic techniques. In addition to experimental study in order to find molecular properties, quantum-chemical calculations of the synthesized compounds were carried out by using DFT/B3LYP method with basis set of the 6-311G(d,p). Quantum chemical features such as HOMO, LUMO, HOMO-LUMO energy gap, Ionization potential, chemical hardness, chemical softness, electronegativity, chemical potential, dipole moment etc. values for gas and solvent phase of neutral molecules were calculated and discussed. |
| Anahtar Kelimeler |
| DFT | Quantum chemical calculations | Synthesis | Urea and thiourea |