| Yazarlar |
Murat Saracoglu
Erciyes Üniversitesi, Turkey |
|
Zulbiye Kokbudak
Erciyes Üniversitesi, Turkey |
|
Esra Yalcin
Erciyes Üniversitesi, Turkey |
|
Fatma Kandemirli
Kastamonu University, Turkey |
| Özet |
| Summary: 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 |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of the Chemical Society of Pakistan |
| Dergi ISSN | 0253-5106 |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2019 |
| Cilt No | 41 |
| Sayı | 5 |
| Sayfalar | 841 / 858 |
