Alternatif Enerji̇ Kaynakları Programı / Alternative Energy Resources Program

Permanent URI for this collectionhttps://hdl.handle.net/11413/7969

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    Electric Quadrupole Excitation Strengths of Sn 112,116,120 From Nuclear Resonance Fluorescence
    (American Physical Society, 2024) TAMKAŞ, MAKBULE
    Electric quadrupole ground-state excitation strengths B(E2)↑ of the first 2+ states of midshell Sn isotopes were measured with the nuclear resonance fluorescence method to investigate the systematic disagreement between available experimental data from different techniques. Also, model calculations show conflicting trends of B(E2;01+→21+) values around Sn116. Three experiments on Sn112,116,120 were carried out at the superconducting Darmstadt linear accelerator with beams of bremsstrahlung. A consistent analysis including systematic effects for all experiments yields a decrease in excitation strength from B(E2)↑=0.234(13)e2b2 for Sn112 to B(E2)↑=0.195(13)e2b2 for Sn116, followed by a slight decline to B(E2)↑=0.188(14)e2b2 in Sn120. Reduced collectivity around Sn116, as measured with the Doppler-shift attenuation method and predicted by latest Monte Carlo shell model calculations, can thus not be confirmed by our results; whereas satisfactory agreement is found with available Coulomb excitation data. © 2024 American Physical Society.
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    Structural and Spectral Analysis of Anticancer Active Cyclo(Ala-His) Dipeptide
    (Taylor & Francis Inc., 2020) Çelik, Sefa; YILMAZ, GÖZDE; Özel, Ayşen E.; AKYÜZ, SEVİM
    The theoretically possible most stable conformation of the cyclic dipeptide, which has a significant anticancer activity, was examined by conformational analysis method and then by DFT calculations. With DFT calculations, cyclo(Ala-His) dipeptide was found to be more stable in boat form than in planar conformation. Moreover, conformations of the dimeric forms of the title molecule were investigated. The dimeric forms of the cyclo(Ala-His) dipeptide were created by combining two identical cyclo(Ala-His) monomers, in lowest energy configuration and as a result three energetically possible dimeric structures were obtained. The solid phase FTIR and Raman spectra of cyclo(Ala-His) have been recorded. The spectra were interpreted with the aid of quantum chemical calculations based on density functional theory, using B3LYP and wb97xd methods with 6-311++G(d,p) basis set, in order to elucidate structural and spectral properties of the investigated molecule. Experimental vibrational spectra are found to be in accord with the simulated vibrational spectra. The assignment of the vibrational modes was performed depending on the calculated potential energy distribution (PED).In slicomolecular docking of cyclo(Ala-His) was also carried out with DNA. The drug likeness and ADMET properties were analyzed for the prediction of pharmacokinetic profiles. The results revealed that the compound has the potential to be the leading molecule in the drug discovery process.