Pyrimidine derivatives have biological and pharmacological properties. Therefore, in this study we focused on the synthesis various Pyrimidine derivatives to make noteworthy contributions this class of heterocyclic compounds. In the present study, the new compounds (4-6) were obtained by the reactions of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H)-one (1), 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one (2) and 1-amino-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrimidin-2(1H)-one (3) with dimethyl acetylenedicarboxylate. The structures of these compounds were proved by elemental analysis, FT-IR, 1H and 13C-NMR spectra. In addition to, quantum chemical calculations were made to find molecular properties of the pyrimidin-1(2H)-ylaminofumarate derivatives (4-6) by using DFT/B3LYP method with 6-311++G(2d,2p) basis set. Quantum chemical features such as EHOMO, ELUMO, energy gap, ionization potential, chemical hardness, chemical softness, electronegativity etc. values for gas and solvent phase of neutral molecules were calculated and discussed.
No abstract
In this study, we have calculated the energy states and the wavefunctions of the spherical quantum dot with finite and infinite confining potential. In addition, we have investigated the binding energies of the ground and excited states of the spherical quantum dot as a function of dot radius. In order to calculate the energy eigenvalues and the wavefunctions Quantum Genetic Algorithm and Hartre-Fock Roothaan method have been employed. The results show that dot radius and confinement potential has a great effect on the energy states and binding energies.In large dot radii, the effect of confinement potential on energy states is disappeared and energy states go to the energy values of hydrogen atom. ÖzetBu çalışmada sonlu ve sonsuz sınırlandırıcı potansiyele sahip küresel kuantum nokta yapının taban ve bazı uyarılmış enerji seviyeleri ve dalga fonksiyonları hesaplandı. Bununla beraber taban ve çeşitli uyarılmış durumlarının bağlanma enerjileri nokta yapının yarıçapına bağlı olarak incelendi. Enerji öz değerlerini ve öz fonksiyonlarını hesaplamak için Kuantum Genetik Algoritma ve Hartree-Fock Roothaan metodu kullanılmıştır. Sonuçlar göstermiştir ki kuantum nokta yapının enerji seviyeleri üzerinde yarıçapın ve sınırlandırıcı potansiyelin büyük etkisi vardır. Buna karşılık büyük nokta yarıçaplarında sınırlandırıcı potansiyelin etkisinin ortadan kalktığı ve enerji seviyelerinin hidrojen atomunun değerlerine gittiği görüldü.
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