| Yazarlar |
Murat Saraçoğlu
Erciyes Üniversitesi, Türkiye |
|
Zülbiye Kökbudak
Erciyes Üniversitesi, Türkiye |
|
Zeynep Çimen
|
Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye |
| Özet |
| Summary: In this study, a convenient procedure for the preparation of pyrazolo[1,5-c]pyrimidin- 7(1H)-one derivatives is described. The new pyrazolo[1,5-c]pyrimidin-7(1H)-one derivatives (2a, b) were synthesized from the cyclocondensation reaction of the compounds 1-amino-5-(4- methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (1a) and 1-amino-5-(4-methylbenzoyl)- 4-(4-methylphenyl)pyrimidin-2(1H)-one (1b) with α-chloroacetone. The structures of the compounds (2a, b) were characterized by elemental analysis, FT-IR, 1H-NMR and 13C-NMR spectroscopic techniques. In addition to experimental study in order to find molecular properties, quantum-chemical calculations of the new pyrazolo[1,5-c]pyrimidin-7(1H)-one derivatives (2a, b) were carried out by using DFT/B3LYP method with the 6-311G(d,p) and 6-311++G(2d,2p) basic sets. Quantum chemical features such as HOMO, LUMO, HOMO-LUMO energy gap, 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 |
| Aminopyrimidine | DFT | Pyrazolo[1,5-c]pyrimidin-7(1H)-one Derivatives | Quantum chemical calculations | Synthesis |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of The Chemical Society of Pakistan |
| Dergi ISSN | 0253-5106 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 03-2019 |
