Browsing by Author "KUNDURACIOĞLU, AHMET"

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A computational (DFT) study on the anti-malarial drug: Lumefantrine
(MDPI, 2023-08-01) Kunduracıoğlu, Ahmet; KUNDURACIOĞLU, AHMET; Bursa Uludağ Üniversitesi/Mustafakemalpaşa Meslek Yüksekokulu; AAG-7804-2021
This study aims to investigate the spectroscopic and structural properties of the compound Lumefantrine, which is important in pharmacology because of its anti-malarial effect. The structural and spectroscopic properties of this molecule, such as bond lengths, bond angles, FT-IR and NMR spectra were handled computationally using a computational chemistry suite: Spar-tan'14. Both HF and DFT methods were used with different basis sets for the calculations. The results calculated by the software were compared to experimental results from the literature. Both computational and experimental results were exhibited as tables. Some calculated results, such as HOMO-LUMO boundary orbitals and electrostatic potential map, were also given as graphics and pictures.
A novel pyrazolium salt with phthalimid functional groups synthesis spectroscopic (nmr&ft-ir) and computational analysis
(Parlar Scientific Publications (P S P), 2021-01-01) Kunduracioglu, Ahmet; KUNDURACIOĞLU, AHMET; Bursa Uludağ Üniversitesi/Mustafa Kemalpaşa Meslek Yüksek Okulu.; AAG-7804-2021
1, 2-bis (N (2-ethyl) phthalimide) -1H- pyrazolium bromide (BEPhPy). a novel Pyrazolium type N-Heterocyclic carbene salt, was synthesized with a high (87%) yield, FT-IR (Fourier transform-Infrared) and H-1 and C-13 NMR (Nuclear Magnetic Resonance) of the synthesized salt were measured experimentally. In these measurements, the peak for C-carbene was observed at 167.85ppm and acidic H was observed at 7.86ppm. Quantum mechanical calculations were performed using SPARTAN' 14 quantum chemistry software. "Density Functional Theory" (DFT / B3LYP) method and 6-31 G* basis set were used for calculating basic energy and spectroscopic values, The calculated values were found to he highly close to experimental results. 171.8 for C-carbene and 7.95ppm for acidic H. As a result of these calculations, bond lengths, bond angles FT-IR and 1H and 13C spectra were calculated. Besides, the spatial stance of the molecule was predicted. The calculated values and the results found by the experimental method were compared on the figures and tables.