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Öğe Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials(Istanbul Gelisim Üniversitesi, 2017) Karakaya, Mustafa; Ucun, FatihThe aim of this work is toexplore the stable hydrogenated forms of carbazole and 9-methylcarbazolemolecules byusing M06-2X density functional as computational method. Binding energies per hydrogenatom in these hydrogenatedforms were calculated by the counterpoisecorrection procedure. Relative energies,complexation and binding energies for the conformers of dodecahydrocarbazole werealso calculated. Stabilities of all thehydrogenated forms were discussed by the analysis of the frontier molecularorbitals.Öğe Density Functional Theory Study on Conformers of Benzoylcholine Chloride(Journal of Spectroscopy, 2013) Karakaya, Mustafa; Ucun, Fatih; Tokatlı, AhmetThe optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO) 1H and 13C NMR shift values of benzoylcholine chloride [(2-benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density functional theory (B3LYP) method with 6-31++G(d) basis set. The comparison of the experimental and calculated infrared (IR), Raman, and nuclear magnetic resonance (NMR) spectra has indicated that the experimental spectra are formed from the superposition of the spectra of two lowest energy conformers of the compound. So, it was concluded that the compound simultaneously exists in two optimized conformers in the ground state. Also the natural bond orbital (NBO) analysis has supported the simultaneous exiting of two conformers in the ground state. The calculated optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies for both the lowest energy conformers were seen to be in a well agreement with the corresponding experimental data.Öğe Su ve Benzen Çözeltilerinde 5,5-Dimetil-1-Pirolin N-Oksit’in Bazi Radikal Ürünlerinin Teorik Ince Yapi Çiftlenim Sabitleri(Süleyman Demirel Üniversitesi, 2016) Karakaya, Mustafa; Nardali, Sefik; Ucun, FatihSu ve benzen çözeltilerinde5,5-dimetil-1-pirolin N-oksit(DMPO)’nun bazi radikal ürünlerinin temel hal optimize yapilari, 6-31G (d,p),6-311++G (d,p), LanL2DZ, LanL2MB ve SDD setlerinde Yogunluk Fonksiyon Teori (DFT/B3LYP,DFT/B3PW91 ve DFT/PBEPBE) ve Hartree Fock (HF) metotlari kullanilarakhesaplandi. Tuzaklanmis radikaller olarak, H, OH, O(CH2)(CH3) ve OC(CH3)3 kullanildi.Tuzaklanan radikallerin hesaplanan izotropik ince yapi çiftlenim sabitlerinin,deneysel veriler uyum içinde oldugu görüldü. Azot radikalinin ß protonundan kaynakli asiri ince yapiçiftlenim sabitinin, azota bagli oksijen çekirdegindeki zit spin yogunlugundanetkilendigi görüldü. Elde edilen bütün teorik sonuçlardan, kullanilan radikalleriçin ince yapi hesaplamalarinda, DFT(B3LYP)/LANL2MB setinin diger setlere kiyasladeneysel veriler ile daha uyumlu sonuçlar verdigi tespit edildi. Ayricaçalisma, bütün radikal ürünleri için teorik geometrik parametreler, baglanmaenerjileri, atomik spin yogunluklari ve hiper konjugatif etkilesim enerjileriile zenginlestirildi.Öğe Theoretical and experimental spectroscopic studies, XPS analysis, dimer interaction energies and molecular docking study of 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine(Pergamon-Elsevier Science Ltd, 2019) Al-Wahaibi, Lamya H.; Sert, Yusuf; Ucun, Fatih; Al-Shaalan, Nora H.; Alsfouk, Aisha; El-Emam, Ali A.; Karakaya, MustafaThis research relates to the molecular structure, electronic properties and IR, Raman and XPS analyses of the potential chemotherapeutic agent namely, 5-(adamantan-1-yl)-N-methyl-1,3,4-thiadiazol-2-amine. Another purpose is to explore the structural stabilities and consistencies and, to assess the stable interaction energy and intermolecular hydrogen bond geometry for its dimeric structure. The monomer and dimer optimizations of the molecule have been calculated by the DFT method using various functionals such as B3LYP, B3PW91, mPW1PW91 and M06-2X. Although the minimum energy optimization was calculated at the B3LYP functional, the BSSE-corrected and uncorrected interaction energies of the dimer structure were more effectively obtained with the M062X functional. This assured us a test of the efficiency of M06-Class functional calculations on intermolecular interactions of strongly bound systems. Additionally, the molecular docking study was done between our molecule (ligand) and the previously studied and known as cortisone reductase 11 beta-Hydroxysteroid dehydrogenase type 1 (receptor, 11-beta-HSD1: PDB-2ILT).Öğe Theoretical Study of Vibrational Frequencies and Chemical Shifts of Choline Halides (F, Cl, Br)(SDU Journal of Science (E-Journal), 2010) Karakaya, Mustafa; Ucun, Fatih; Tokatlı, Ahmet; Bahçeli, SemihaThe vibrational frequencies and 1H and 13C chemical shifts of choline halides have been calculated using density functional theory (B3LYP) method with 6-311++G(d, p) and 6-31 G(d, p) basis set level in Gaussian 03 and Parallel Quantum Solutions (PQS) ab initio packages programs, respectively. The calculated optimized geometric parameters, vibrational frequencies and chemical shifts were seen to be a very good agreement with the experimental data. The electronegativity influence of the halogen substitutions on the vibrational frequencies and chemical shifts have also been investigated. It was observed that the chemical shifts for H nucleus, especially the most near nucleus to the halogen atom decrease while it increases for C nucleus. The roughly linear variation of the chemical shift with the electronegativity of the halogen, whatever the shielding for C nucleus or deshielding for H nucleus is, has been commented that the local electron density near the halogen atom is affected.
